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

triphenyl phosphine oxide   1981 Triphenyl phosphine oxide

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    #  Species Formula
  1971 (CH3)3P=NEtC5H14NP
  1972 Trimethylphosphine-N-ethylimineC5H14NP
  1973 Hexamethylphosphorous triamideC6H18N3P
  1974 Tris(diethylamino)phosphineC12H30N3P
  1975 Li(I)N3P (GEDDOI) (Geo)H33LiC21N3P
  1976 Phosphorus oxideOP
  1977 Phosphorus oxide (Geo)OP
  1978 HPOHOP
  1979 Trimethylphosphine oxideC3H9OP
  1980 Triphenyl phosphine oxide (Geo)C18H15OP
  1981 Triphenyl phosphine oxide C18H15OP
  1982 Phosphorus dioxideO2P
  1983 HPO3HO3P
  1984 Methylphosphonic acidCH5O3P
  1985 Ethylphosphonic acidC2H7O3P
  1986 Trimethyl phosphiteC3H9O3P
  1987 Triethyl phosphiteC6H15O3P
  1988 Di-isopropyl ethylphosphonateC8H19O3P
  1989 Tri-isopropyl phosphiteC9H21O3P
  1990 Methyl phosphate anionCH4O4P
  1991 Methyl phosphateCH5O4P


ΔHf: 13.1 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 PM7
Triphenyl phosphine oxide
 H=13.1 HR=PW91D
  P     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.48875948 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.83933971 +1  113.2577242 +1    0.0000000 +0     1     2     0
  C     1.83937125 +1  113.3460059 +1  119.9577551 +1     1     2     3
  C     1.83926010 +1  113.2445955 +1  119.9453978 +1     1     2     4
  C     1.40449821 +1  122.3302349 +1 -150.2125652 +1     3     1     2
  C     1.39361638 +1  119.8207562 +1 -179.3007747 +1     6     3     1
  C     1.39324086 +1  120.4202565 +1   -0.1448768 +1     7     6     3
  C     1.39114172 +1  119.8799291 +1   -0.3347347 +1     8     7     6
  C     1.39595674 +1  120.4598763 +1    0.1663093 +1     9     8     7
  C     1.40462983 +1  122.2205116 +1 -151.2392861 +1     4     1     2
  C     1.39350716 +1  119.8151505 +1 -179.2534607 +1    11     4     1
  C     1.39326531 +1  120.4231346 +1   -0.1277226 +1    12    11     4
  C     1.39115613 +1  119.8767835 +1   -0.3484656 +1    13    12    11
  C     1.39607617 +1  120.4661523 +1    0.1653340 +1    14    13    12
  C     1.40466466 +1  122.2564157 +1 -152.4451419 +1     5     1     2
  C     1.39346486 +1  119.8186571 +1 -179.3540541 +1    16     5     1
  C     1.39337522 +1  120.4147210 +1   -0.1425218 +1    17    16     5
  C     1.39109858 +1  119.8833889 +1   -0.3174982 +1    18    17    16
  C     1.39613345 +1  120.4614115 +1    0.1607956 +1    19    18    17
  H     1.09508251 +1  122.5607613 +1 -179.3293636 +1     6     3     7
  H     1.08789359 +1  119.6672541 +1 -179.8037558 +1     7     6     8
  H     1.08830668 +1  120.0062912 +1 -179.7768209 +1     8     7     9
  H     1.08842237 +1  120.0049198 +1 -179.7354808 +1     9     8    10
  H     1.09950774 +1  117.8429296 +1 -179.1251267 +1    10     9     8
  H     1.09513719 +1  122.5621485 +1 -179.3067300 +1    11     4    12
  H     1.08789180 +1  119.6698290 +1 -179.8100217 +1    12    11    13
  H     1.08827679 +1  120.0110012 +1 -179.7678690 +1    13    12    14
  H     1.08838955 +1  120.0005111 +1 -179.7481575 +1    14    13    15
  H     1.09950436 +1  117.8557367 +1 -179.1495552 +1    15    14    13
  H     1.09507087 +1  122.5548679 +1 -179.2787348 +1    16     5    17
  H     1.08785643 +1  119.6775591 +1 -179.7896537 +1    17    16    18
  H     1.08830464 +1  119.9977350 +1 -179.7656552 +1    18    17    19
  H     1.08842202 +1  120.0106154 +1 -179.7324643 +1    19    18    20
  H     1.09963491 +1  117.8579689 +1 -179.1618160 +1    20    19    18