PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

tri-n-octylborane    417 Tri-n-octylborane

(Previous)     (Back)     (Next)        

   

    #  Species Formula
   407 HexadecylcyclopentaneC21H42
   408 PentadecylcyclohexaneC21H42
   409 Tri-n-heptylboraneH45BC21
   410 1,1'-Diphenyl-1,1'-bicyclopentylC22H26
   411 DL-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetramethyl hexaneC22H38
   412 Meso-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetramethyl hexaneC22H38
   413 n-HexadecylcyclohexaneC22H44
   414 p-QuaterphenylC24H18
   415 1,1'-Diphenyl-1,1'-bicyclohexylC24H30
   416 6,6'-ParacyclophaneC24H32
   417 Tri-n-octylborane H51BC24
   418 TetraphenylmethaneC25H20
   419 9,9'-Bi-9H-fluoreneC26H18
   420 1,1,1,2-TetraphenylethaneC26H22
   421 1,1,2,2-TetraphenylethaneC26H22
   422 Pentacyclo hexacosa nonaneC26H26
   423 2,3-Dimethyl-2,3-bis(4-t-butylphenyl)butaneC26H38
   424 11-n-butyl docosaneC26H54
   425 5-n-butyl docosaneC26H54
   426 9,9'-Dimethyl-9,9'-bifluoreneC28H22
   427 1,1-Diphenyl-1,1-bicyclooctylC28H38


ΔHf: -123.0 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
  
 PM7
Tri-n-octylborane
 H=-123.0 HR=C&P1970
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.53388467 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53386161 +1  110.7156639 +1    0.0000000 +0     2     1     0
  C     1.53375634 +1  110.7203321 +1  179.6528171 +1     3     2     1
  C     1.53789923 +1  110.6313581 +1  179.7884821 +1     4     3     2
  C     1.52421885 +1  110.4441457 +1  179.6418962 +1     5     4     3
  B     1.59358623 +1  115.3242082 +1  179.8735041 +1     6     5     4
  C     1.59340351 +1  120.0020244 +1   -0.4582925 +1     7     6     5
  C     1.52410195 +1  115.3905389 +1  179.9785384 +1     8     7     6
  C     1.53787256 +1  110.4135147 +1  179.9278254 +1     9     8     7
  C     1.53376497 +1  110.6491826 +1  179.9564933 +1    10     9     8
  C     1.53387474 +1  110.7009044 +1  179.9590400 +1    11    10     9
  C     1.53388367 +1  110.7223235 +1  179.9766178 +1    12    11    10
  C     1.59359082 +1  119.9748549 +1  179.6013141 +1     7     6     5
  C     1.52407348 +1  115.3265208 +1   -0.1195815 +1    14     7     6
  C     1.53787613 +1  110.4718133 +1 -179.9244821 +1    15    14     7
  C     1.53376609 +1  110.5980845 +1  179.9360700 +1    16    15    14
  C     1.53386512 +1  110.7441424 +1 -179.9150078 +1    17    16    15
  C     1.53388477 +1  110.6894270 +1  179.9562677 +1    18    17    16
  C     1.53455730 +1  110.7701765 +1 -179.9590481 +1     1     2     3
  C     1.53458969 +1  110.7611553 +1 -179.9810663 +1    13    12    11
  C     1.53458730 +1  110.7858106 +1 -179.9180050 +1    19    18    17
  C     1.52880629 +1  110.8952579 +1 -179.9837113 +1    20     1     2
  C     1.52882979 +1  110.8965591 +1 -179.9976014 +1    21    13    12
  C     1.52882427 +1  110.8817199 +1  179.9610469 +1    22    19    18
  H     1.10573567 +1  110.0721793 +1   58.2244257 +1     1     2     3
  H     1.10574929 +1  110.0818823 +1  -58.1263497 +1     1     2     3
  H     1.10579583 +1  110.0220743 +1   58.2101972 +1     2     1    20
  H     1.10583846 +1  110.0148954 +1  -58.1202869 +1     2     1    20
  H     1.10586474 +1  110.0126712 +1   57.8116526 +1     3     2     1
  H     1.10585068 +1  109.9909542 +1  -58.5016603 +1     3     2     1
  H     1.10533333 +1  110.0730837 +1   58.0277470 +1     4     3     2
  H     1.10536910 +1  110.0611790 +1  -58.4398235 +1     4     3     2
  H     1.10682145 +1  109.4249642 +1   57.4867733 +1     5     4     3
  H     1.10679859 +1  109.4025849 +1  -58.1870479 +1     5     4     3
  H     1.10848848 +1  110.4717887 +1   58.1597624 +1     6     5     4
  H     1.10844116 +1  110.4555076 +1  -58.3030332 +1     6     5     4
  H     1.10851136 +1  107.2169039 +1   56.4334601 +1     8     7     6
  H     1.10854936 +1  107.1647231 +1  -56.5372465 +1     8     7     6
  H     1.10681625 +1  110.7600644 +1   58.5558290 +1     9     8     7
  H     1.10682928 +1  110.7601687 +1  -58.7031910 +1     9     8     7
  H     1.10535539 +1  109.9955513 +1   58.1252203 +1    10     9     8
  H     1.10535461 +1  109.9829691 +1  -58.2428190 +1    10     9     8
  H     1.10585079 +1  110.0440041 +1   58.1462699 +1    11    10     9
  H     1.10586334 +1  110.0496034 +1  -58.2275717 +1    11    10     9
  H     1.10580796 +1  110.0296432 +1   58.1280908 +1    12    11    10
  H     1.10580777 +1  110.0196631 +1  -58.2024324 +1    12    11    10
  H     1.10574285 +1  110.0752800 +1   58.2000129 +1    13    12    11
  H     1.10575446 +1  110.0826703 +1  -58.1566842 +1    13    12    11
  H     1.10851802 +1  107.2154388 +1 -123.6284766 +1    14     7     6
  H     1.10851429 +1  107.2013151 +1  123.3720612 +1    14     7     6
  H     1.10681172 +1  110.7468045 +1   58.6841111 +1    15    14     7
  H     1.10684820 +1  110.7518287 +1  -58.5502458 +1    15    14     7
  H     1.10536336 +1  110.0033753 +1   58.1282720 +1    16    15    14
  H     1.10535056 +1  109.9975208 +1  -58.2669157 +1    16    15    14
  H     1.10583597 +1  110.0360082 +1   58.2553602 +1    17    16    15
  H     1.10586419 +1  110.0396347 +1  -58.0936977 +1    17    16    15
  H     1.10582884 +1  110.0344355 +1   58.1252226 +1    18    17    16
  H     1.10582062 +1  110.0279540 +1  -58.2260130 +1    18    17    16
  H     1.10571384 +1  110.0737333 +1   58.2510108 +1    19    18    17
  H     1.10573773 +1  110.0768746 +1  -58.0880273 +1    19    18    17
  H     1.10629071 +1  109.9931438 +1   58.1398197 +1    20     1     2
  H     1.10628517 +1  109.9871965 +1  -58.1240213 +1    20     1     2
  H     1.10627209 +1  109.9919592 +1   58.1218649 +1    21    13    12
  H     1.10626887 +1  109.9842898 +1  -58.1374745 +1    21    13    12
  H     1.10630184 +1  109.9930981 +1   58.0903117 +1    22    19    18
  H     1.10629859 +1  109.9856261 +1  -58.1829190 +1    22    19    18
  H     1.09545443 +1  111.2435595 +1 -179.8983705 +1    23    20     1
  H     1.09563609 +1  111.4303259 +1   60.1552151 +1    23    20     1
  H     1.09564879 +1  111.4399529 +1  -59.9419996 +1    23    20     1
  H     1.09546231 +1  111.2415175 +1 -179.9156881 +1    24    21    13
  H     1.09565144 +1  111.4262171 +1   60.1383003 +1    24    21    13
  H     1.09566345 +1  111.4365385 +1  -59.9589222 +1    24    21    13
  H     1.09546345 +1  111.2496530 +1 -179.9049906 +1    25    22    19
  H     1.09561555 +1  111.4282835 +1   60.1425000 +1    25    22    19
  H     1.09562869 +1  111.4369085 +1  -59.9441345 +1    25    22    19