____________________________________________________________________________ | | | KRA - SINGLE ISOTOPIC SUBSTITUTION - Various permutations | | of Kraitchman's equations for symmetric/asymmetric tops | |____________________________________________________________________________| version 4.IV.2017 Zbigniew KISIEL ------------------------------------------------------------------------------ CAMPHOR ------------------------------------------------------------------------------ parent species Planar calculation will be made from I.a and I.b = I.c - I.a ------------------------------------------------------------------------------ C1 IUPAC = C(5) GAMESS ------------------------------------------------------------------------------ The parent species: X, Y, Z = 1446.96873000 1183.36716700 1097.10103700 eX, eY, eZ = 0.00015000 0.00004900 0.00003100 IX, IY, IZ = 349.26740186 427.06864192 460.64946788 eIX,eIY,eIZ = 0.00003621 0.00001768 0.00001302 PX, PY, PZ = 269.22535397 191.42411391 157.84328795 Mass = 152.12011513 The isotopic species: X, Y, Z = 1444.70210000 1182.39433000 1096.42637000 eX, eY, eZ = 0.00230000 0.00014000 0.00008000 IX, IY, IZ = 349.81537640 427.42002061 460.93292056 eIX,eIY,eIZ = 0.00055691 0.00005061 0.00003363 PX, PY, PZ = 269.26878238 191.66413817 158.15123823 Mass change = 1.00335484 Total mass = 153.12346997 M DM/(M+DM) = 0.99678027 KRAITCHMAN RESULTS: Modified values used for PLANAR calculation: parent IX,IY = 349.26740186 111.38206602 <-- Ib recalculated isotopicIX,IY = 349.81537640 111.11754416 <-- Ib recalculated a b PLANAR: 0.51574*i+- 0.00055 0.74186 +- 0.00038 +Costain err. 0.51574*i+- 0.00296 0.74186 +- 0.00206 a b c NONPLANAR: 0.20812 +- 0.00067 0.48859 +- 0.00029 0.55792 +- 0.00025 +Costain err. 0.20812 +- 0.00724 0.48859 +- 0.00308 0.55792 +- 0.00270 R= 0.77027 +- 0.00339 DIX,DIY,DIZ = 0.54797454 0.35137869 0.28345268 DPX,DPY,DPZ = 0.04342842 0.24002426 0.30795028 IXY,IXZ,IYZ = -77.80124006 -111.38206602 -33.58082596 ------------------------------------------------------------------------------ C2 IUPAC = C(7) GAMESS ------------------------------------------------------------------------------ The parent species: X, Y, Z = 1446.96873000 1183.36716700 1097.10103700 eX, eY, eZ = 0.00015000 0.00004900 0.00003100 IX, IY, IZ = 349.26740186 427.06864192 460.64946788 eIX,eIY,eIZ = 0.00003621 0.00001768 0.00001302 PX, PY, PZ = 269.22535397 191.42411391 157.84328795 Mass = 152.12011513 The isotopic species: X, Y, Z = 1446.69750000 1177.98788000 1092.57079000 eX, eY, eZ = 0.00280000 0.00015000 0.00010000 IX, IY, IZ = 349.33288327 429.01885281 462.55950967 eIX,eIY,eIZ = 0.00067611 0.00005463 0.00004234 PX, PY, PZ = 271.12273960 191.43677007 157.89611321 Mass change = 1.00335484 Total mass = 153.12346997 M DM/(M+DM) = 0.99678027 KRAITCHMAN RESULTS: Modified values used for PLANAR calculation: parent IX,IY = 349.26740186 111.38206602 <-- Ib recalculated isotopicIX,IY = 349.33288327 113.22662639 <-- Ib recalculated a b PLANAR: 1.36052 +- 0.00025 0.25531 +- 0.00132 +Costain err. 1.36052 +- 0.00113 0.25531 +- 0.00602 a b c NONPLANAR: 1.37924 +- 0.00012 0.11396 +- 0.00153 0.23220 +- 0.00075 +Costain err. 1.37924 +- 0.00109 0.11396 +- 0.01325 0.23220 +- 0.00650 R= 1.40328 +- 0.00186 DIX,DIY,DIZ = 0.06548141 1.95021089 1.91004179 DPX,DPY,DPZ = 1.89738564 0.01265616 0.05282526 IXY,IXZ,IYZ = -77.80124006 -111.38206602 -33.58082596 ------------------------------------------------------------------------------ C3 IUPAC = C(9) GAMESS ------------------------------------------------------------------------------ The parent species: X, Y, Z = 1446.96873000 1183.36716700 1097.10103700 eX, eY, eZ = 0.00015000 0.00004900 0.00003100 IX, IY, IZ = 349.26740186 427.06864192 460.64946788 eIX,eIY,eIZ = 0.00003621 0.00001768 0.00001302 PX, PY, PZ = 269.22535397 191.42411391 157.84328795 Mass = 152.12011513 The isotopic species: X, Y, Z = 1435.85850000 1178.83913000 1091.70697000 eX, eY, eZ = 0.00080000 0.00005000 0.00003000 IX, IY, IZ = 351.96992524 428.70905456 462.92551279 eIX,eIY,eIZ = 0.00019610 0.00001818 0.00001272 PX, PY, PZ = 269.83232105 193.09319173 158.87673351 Mass change = 1.00335484 Total mass = 153.12346997 M DM/(M+DM) = 0.99678027 KRAITCHMAN RESULTS: Modified values used for PLANAR calculation: parent IX,IY = 349.26740186 111.38206602 <-- Ib recalculated isotopicIX,IY = 351.96992524 110.95558755 <-- Ib recalculated a b PLANAR: 0.65781*i+- 0.00015 1.64806 +- 0.00006 +Costain err. 0.65781*i+- 0.00229 1.64806 +- 0.00091 a b c NONPLANAR: 0.76833 +- 0.00006 1.27891 +- 0.00004 1.04606 +- 0.00005 +Costain err. 0.76833 +- 0.00195 1.27891 +- 0.00117 1.04606 +- 0.00143 R= 1.82214 +- 0.00143 DIX,DIY,DIZ = 2.70252338 1.64041264 2.27604491 DPX,DPY,DPZ = 0.60696709 1.66907782 1.03344556 IXY,IXZ,IYZ = -77.80124006 -111.38206602 -33.58082596 ------------------------------------------------------------------------------ C4 IUPAC = C(10) GAMESS ------------------------------------------------------------------------------ The parent species: X, Y, Z = 1446.96873000 1183.36716700 1097.10103700 eX, eY, eZ = 0.00015000 0.00004900 0.00003100 IX, IY, IZ = 349.26740186 427.06864192 460.64946788 eIX,eIY,eIZ = 0.00003621 0.00001768 0.00001302 PX, PY, PZ = 269.22535397 191.42411391 157.84328795 Mass = 152.12011513 The isotopic species: X, Y, Z = 1439.44710000 1180.99895000 1092.42314000 eX, eY, eZ = 0.00150000 0.00010000 0.00005000 IX, IY, IZ = 351.09244994 427.92502813 462.62202840 eIX,eIY,eIZ = 0.00036586 0.00003623 0.00002117 PX, PY, PZ = 269.72730330 192.89472511 158.19772483 Mass change = 1.00335484 Total mass = 153.12346997 M DM/(M+DM) = 0.99678027 KRAITCHMAN RESULTS: Modified values used for PLANAR calculation: parent IX,IY = 349.26740186 111.38206602 <-- Ib recalculated isotopicIX,IY = 351.09244994 111.52957846 <-- Ib recalculated a b PLANAR: 0.38617 +- 0.00048 1.35270 +- 0.00014 +Costain err. 0.38617 +- 0.00391 1.35270 +- 0.00112 a b c NONPLANAR: 0.70177 +- 0.00013 1.21211 +- 0.00008 0.61060 +- 0.00016 +Costain err. 0.70177 +- 0.00214 1.21211 +- 0.00124 0.61060 +- 0.00246 R= 1.52791 +- 0.00170 DIX,DIY,DIZ = 1.82504808 0.85638621 1.97256053 DPX,DPY,DPZ = 0.50194933 1.47061120 0.35443688 IXY,IXZ,IYZ = -77.80124006 -111.38206602 -33.58082596 ------------------------------------------------------------------------------ C5 IUPAC = C(17) GAMESS ------------------------------------------------------------------------------ The parent species: X, Y, Z = 1446.96873000 1183.36716700 1097.10103700 eX, eY, eZ = 0.00015000 0.00004900 0.00003100 IX, IY, IZ = 349.26740186 427.06864192 460.64946788 eIX,eIY,eIZ = 0.00003621 0.00001768 0.00001302 PX, PY, PZ = 269.22535397 191.42411391 157.84328795 Mass = 152.12011513 The isotopic species: X, Y, Z = 1431.91870000 1179.95189000 1088.51886000 eX, eY, eZ = 0.00420000 0.00031000 0.00014000 IX, IY, IZ = 352.93833994 428.30475817 464.28135283 eIX,eIY,eIZ = 0.00103521 0.00011253 0.00005971 PX, PY, PZ = 269.82388553 194.45746730 158.48087264 Mass change = 1.00335484 Total mass = 153.12346997 M DM/(M+DM) = 0.99678027 KRAITCHMAN RESULTS: Modified values used for PLANAR calculation: parent IX,IY = 349.26740186 111.38206602 <-- Ib recalculated isotopicIX,IY = 352.93833994 111.34301289 <-- Ib recalculated a b PLANAR: 0.19946*i+- 0.00265 1.91922 +- 0.00027 +Costain err. 0.19946*i+- 0.00797 1.91922 +- 0.00083 a b c NONPLANAR: 0.75746 +- 0.00033 1.73446 +- 0.00015 0.83736 +- 0.00034 +Costain err. 0.75746 +- 0.00201 1.73446 +- 0.00088 0.83736 +- 0.00182 R= 2.06960 +- 0.00127 DIX,DIY,DIZ = 3.67093807 1.23611625 3.63188495 DPX,DPY,DPZ = 0.59853157 3.03335339 0.63758469 IXY,IXZ,IYZ = -77.80124006 -111.38206602 -33.58082596 ------------------------------------------------------------------------------ C6 IUPAC = C(16) GAMESS ------------------------------------------------------------------------------ The parent species: X, Y, Z = 1446.96873000 1183.36716700 1097.10103700 eX, eY, eZ = 0.00015000 0.00004900 0.00003100 IX, IY, IZ = 349.26740186 427.06864192 460.64946788 eIX,eIY,eIZ = 0.00003621 0.00001768 0.00001302 PX, PY, PZ = 269.22535397 191.42411391 157.84328795 Mass = 152.12011513 The isotopic species: X, Y, Z = 1434.57410000 1176.06981000 1096.21742000 eX, eY, eZ = 0.00200000 0.00011000 0.00006000 IX, IY, IZ = 352.28505025 429.71854613 461.02077898 eIX,eIY,eIZ = 0.00049114 0.00004019 0.00002523 PX, PY, PZ = 269.22713743 191.79364155 160.49140870 Mass change = 1.00335484 Total mass = 153.12346997 M DM/(M+DM) = 0.99678027 KRAITCHMAN RESULTS: Modified values used for PLANAR calculation: parent IX,IY = 349.26740186 111.38206602 <-- Ib recalculated isotopicIX,IY = 352.28505025 108.73572873 <-- Ib recalculated a b PLANAR: 1.63968*i+- 0.00015 1.74959 +- 0.00014 +Costain err. 1.63968*i+- 0.00093 1.74959 +- 0.00087 a b c NONPLANAR: 0.04169 +- 0.00289 0.58438 +- 0.00020 1.63889 +- 0.00008 +Costain err. 0.04169 +- 0.03609 0.58438 +- 0.00257 1.63889 +- 0.00092 R= 1.74046 +- 0.00150 DIX,DIY,DIZ = 3.01764839 2.64990421 0.37131110 DPX,DPY,DPZ = 0.00178347 0.36952764 2.64812075 IXY,IXZ,IYZ = -77.80124006 -111.38206602 -33.58082596 ------------------------------------------------------------------------------ C7 IUPAC = C(6) GAMESS ------------------------------------------------------------------------------ The parent species: X, Y, Z = 1446.96873000 1183.36716700 1097.10103700 eX, eY, eZ = 0.00015000 0.00004900 0.00003100 IX, IY, IZ = 349.26740186 427.06864192 460.64946788 eIX,eIY,eIZ = 0.00003621 0.00001768 0.00001302 PX, PY, PZ = 269.22535397 191.42411391 157.84328795 Mass = 152.12011513 The isotopic species: X, Y, Z = 1445.85320000 1180.46590000 1094.81120000 eX, eY, eZ = 0.00320000 0.00014000 0.00014000 IX, IY, IZ = 349.53687477 428.11826153 461.61293281 eIX,eIY,eIZ = 0.00077360 0.00005077 0.00005903 PX, PY, PZ = 270.09715978 191.51577302 158.02110174 Mass change = 1.00335484 Total mass = 153.12346997 M DM/(M+DM) = 0.99678027 KRAITCHMAN RESULTS: Modified values used for PLANAR calculation: parent IX,IY = 349.26740186 111.38206602 <-- Ib recalculated isotopicIX,IY = 349.53687477 112.07605804 <-- Ib recalculated a b PLANAR: 0.83488 +- 0.00047 0.51919 +- 0.00075 +Costain err. 0.83488 +- 0.00186 0.51919 +- 0.00298 a b c NONPLANAR: 0.93391 +- 0.00021 0.30413 +- 0.00065 0.42459 +- 0.00046 +Costain err. 0.93391 +- 0.00162 0.30413 +- 0.00497 0.42459 +- 0.00356 R= 1.07003 +- 0.00245 DIX,DIY,DIZ = 0.26947291 1.04961961 0.96346493 DPX,DPY,DPZ = 0.87180582 0.09165911 0.17781379 IXY,IXZ,IYZ = -77.80124006 -111.38206602 -33.58082596 ------------------------------------------------------------------------------ C8 IUPAC = C(13) GAMESS ------------------------------------------------------------------------------ The parent species: X, Y, Z = 1446.96873000 1183.36716700 1097.10103700 eX, eY, eZ = 0.00015000 0.00004900 0.00003100 IX, IY, IZ = 349.26740186 427.06864192 460.64946788 eIX,eIY,eIZ = 0.00003621 0.00001768 0.00001302 PX, PY, PZ = 269.22535397 191.42411391 157.84328795 Mass = 152.12011513 The isotopic species: X, Y, Z = 1429.75480000 1173.91627000 1092.45254000 eX, eY, eZ = 0.00320000 0.00018000 0.00010000 IX, IY, IZ = 353.47250375 430.50686136 462.60957835 eIX,eIY,eIZ = 0.00079112 0.00006601 0.00004235 PX, PY, PZ = 269.82196798 192.78761037 160.68489338 Mass change = 1.00335484 Total mass = 153.12346997 M DM/(M+DM) = 0.99678027 KRAITCHMAN RESULTS: Modified values used for PLANAR calculation: parent IX,IY = 349.26740186 111.38206602 <-- Ib recalculated isotopicIX,IY = 353.47250375 109.13707461 <-- Ib recalculated a b PLANAR: 1.51395*i+- 0.00027 2.06361 +- 0.00019 +Costain err. 1.51395*i+- 0.00103 2.06361 +- 0.00075 a b c NONPLANAR: 0.75700 +- 0.00025 1.12328 +- 0.00016 1.72697 +- 0.00012 +Costain err. 0.75700 +- 0.00200 1.12328 +- 0.00135 1.72697 +- 0.00088 R= 2.19482 +- 0.00119 DIX,DIY,DIZ = 4.20510189 3.43821945 1.96011048 DPX,DPY,DPZ = 0.59661402 1.36349646 2.84160543 IXY,IXZ,IYZ = -77.80124006 -111.38206602 -33.58082596 ------------------------------------------------------------------------------ C9 IUPAC = C(12) GAMESS ------------------------------------------------------------------------------ The parent species: X, Y, Z = 1446.96873000 1183.36716700 1097.10103700 eX, eY, eZ = 0.00015000 0.00004900 0.00003100 IX, IY, IZ = 349.26740186 427.06864192 460.64946788 eIX,eIY,eIZ = 0.00003621 0.00001768 0.00001302 PX, PY, PZ = 269.22535397 191.42411391 157.84328795 Mass = 152.12011513 The isotopic species: X, Y, Z = 1445.20400000 1168.66523000 1083.55456000 eX, eY, eZ = 0.00300000 0.00016000 0.00010000 IX, IY, IZ = 349.69389021 432.44121236 466.40845561 eIX,eIY,eIZ = 0.00072591 0.00005920 0.00004304 PX, PY, PZ = 274.57788888 191.83056673 157.86332348 Mass change = 1.00335484 Total mass = 153.12346997 M DM/(M+DM) = 0.99678027 KRAITCHMAN RESULTS: Modified values used for PLANAR calculation: parent IX,IY = 349.26740186 111.38206602 <-- Ib recalculated isotopicIX,IY = 349.69389021 116.71456541 <-- Ib recalculated a b PLANAR: 2.31502 +- 0.00016 0.64674 +- 0.00055 +Costain err. 2.31502 +- 0.00067 0.64674 +- 0.00238 a b c NONPLANAR: 2.31102 +- 0.00008 0.65997 +- 0.00030 0.14602 +- 0.00133 +Costain err. 2.31102 +- 0.00065 0.65997 +- 0.00229 0.14602 +- 0.01036 R= 2.40784 +- 0.00109 DIX,DIY,DIZ = 0.42648834 5.37257044 5.75898774 DPX,DPY,DPZ = 5.35253491 0.40645282 0.02003552 IXY,IXZ,IYZ = -77.80124006 -111.38206602 -33.58082596 ------------------------------------------------------------------------------ C10 IUPAC = C(1) GAMESS ------------------------------------------------------------------------------ The parent species: X, Y, Z = 1446.96873000 1183.36716700 1097.10103700 eX, eY, eZ = 0.00015000 0.00004900 0.00003100 IX, IY, IZ = 349.26740186 427.06864192 460.64946788 eIX,eIY,eIZ = 0.00003621 0.00001768 0.00001302 PX, PY, PZ = 269.22535397 191.42411391 157.84328795 Mass = 152.12011513 The isotopic species: X, Y, Z = 1427.70860000 1179.44549000 1087.85861000 eX, eY, eZ = 0.00480000 0.00036000 0.00016000 IX, IY, IZ = 353.97910253 428.48865266 464.56313739 eIX,eIY,eIZ = 0.00119009 0.00013079 0.00006833 PX, PY, PZ = 269.53634376 195.02679363 158.95230890 Mass change = 1.00335484 Total mass = 153.12346997 M DM/(M+DM) = 0.99678027 KRAITCHMAN RESULTS: Modified values used for PLANAR calculation: parent IX,IY = 349.26740186 111.38206602 <-- Ib recalculated isotopicIX,IY = 353.97910253 110.58403486 <-- Ib recalculated a b PLANAR: 0.90359*i+- 0.00068 2.17779 +- 0.00028 +Costain err. 0.90359*i+- 0.00179 2.17779 +- 0.00074 a b c NONPLANAR: 0.54276 +- 0.00052 1.87321 +- 0.00016 1.11149 +- 0.00030 +Costain err. 0.54276 +- 0.00281 1.87321 +- 0.00082 1.11149 +- 0.00138 R= 2.24475 +- 0.00118 DIX,DIY,DIZ = 4.71170067 1.42001075 3.91366952 DPX,DPY,DPZ = 0.31098980 3.60267972 1.10902095 IXY,IXZ,IYZ = -77.80124006 -111.38206602 -33.58082596 ------------------------------------------------------------------------------ O ------------------------------------------------------------------------------ The parent species: X, Y, Z = 1446.96873000 1183.36716700 1097.10103700 eX, eY, eZ = 0.00015000 0.00004900 0.00003100 IX, IY, IZ = 349.26740186 427.06864192 460.64946788 eIX,eIY,eIZ = 0.00003621 0.00001768 0.00001302 PX, PY, PZ = 269.22535397 191.42411391 157.84328795 Mass = 152.12011513 The isotopic species: X, Y, Z = 1446.25350000 1148.66676000 1067.25809000 eX, eY, eZ = 0.00610000 0.00026000 0.00017000 IX, IY, IZ = 349.44012851 439.97008227 473.53026755 eIX,eIY,eIZ = 0.00147387 0.00009959 0.00007543 PX, PY, PZ = 282.03011065 191.50015689 157.93997162 Mass change = 2.00424500 Total mass = 154.12436013 M DM/(M+DM) = 1.97818164 KRAITCHMAN RESULTS: Modified values used for PLANAR calculation: parent IX,IY = 349.26740186 111.38206602 <-- Ib recalculated isotopicIX,IY = 349.44012851 124.09013904 <-- Ib recalculated a b PLANAR: 2.53550 +- 0.00015 0.28749 +- 0.00123 +Costain err. 2.53550 +- 0.00061 0.28749 +- 0.00536 a b c NONPLANAR: 2.54186 +- 0.00007 0.21128 +- 0.00103 0.23370 +- 0.00089 +Costain err. 2.54186 +- 0.00059 0.21128 +- 0.00717 0.23370 +- 0.00648 R= 2.56131 +- 0.00102 DIX,DIY,DIZ = 0.17272665 12.90144035 12.88079967 DPX,DPY,DPZ = 12.80475669 0.07604298 0.09668367 IXY,IXZ,IYZ = -77.80124006 -111.38206602 -33.58082596 ------------------------------------------------------------------------------