PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
triphenyl phosphate
2006 Triphenyl phosphate
(Previous)
(Back)
(Next)
ΔHf: -144.4 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 phosphate
H=-144.4 HR=PW91D
P 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.44767826 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.65697447 +1 124.3565367 +1 0.0000000 +0 1 2 0
C 2.66380352 +1 129.5165005 +1 88.4815406 +1 1 2 3
C 2.64590085 +1 132.3053581 +1 135.1440237 +1 1 2 4
O 1.37561337 +1 28.9986740 +1 -72.2962282 +1 3 1 2
O 1.37639525 +1 29.2866122 +1 -4.3408385 +1 5 1 2
O 1.37707901 +1 28.3801050 +1 39.0824332 +1 4 1 2
C 1.39942352 +1 118.3285938 +1 -98.7352155 +1 3 1 6
C 1.39116909 +1 118.5252562 +1 -157.1540172 +1 9 3 1
C 1.39480395 +1 120.4346721 +1 0.2557569 +1 10 9 3
C 1.39472028 +1 120.1966247 +1 -0.5058691 +1 11 10 9
C 1.39161312 +1 120.5431306 +1 0.4600118 +1 12 11 10
C 1.39657516 +1 114.7194387 +1 111.1633666 +1 4 1 8
C 1.39249924 +1 118.5180029 +1 158.2711311 +1 14 4 1
C 1.39364023 +1 120.5604885 +1 0.3440019 +1 15 14 4
C 1.39555543 +1 120.1395168 +1 0.3688086 +1 16 15 14
C 1.39013384 +1 120.4253353 +1 -0.6842747 +1 17 16 15
C 1.39872893 +1 112.0948324 +1 115.5393414 +1 5 1 7
C 1.39197159 +1 118.5216611 +1 158.0696081 +1 19 5 1
C 1.39433041 +1 120.5449695 +1 0.0524594 +1 20 19 5
C 1.39516888 +1 120.1793134 +1 0.7489284 +1 21 20 19
C 1.40177460 +1 122.4645428 +1 158.5333357 +1 5 1 19
H 1.08836562 +1 120.9342217 +1 179.7476506 +1 9 3 10
H 1.08881015 +1 119.6563498 +1 179.5692369 +1 10 9 11
H 1.08658906 +1 119.8658184 +1 179.8969100 +1 11 10 12
H 1.08878353 +1 119.7838987 +1 179.8449642 +1 12 11 13
H 1.08799968 +1 120.8263872 +1 -179.5398124 +1 13 12 11
H 1.08812005 +1 121.4187471 +1 179.6360348 +1 14 4 15
H 1.08886704 +1 119.5311235 +1 179.9813311 +1 15 14 16
H 1.08655191 +1 119.9773001 +1 -179.9358425 +1 16 15 17
H 1.08869192 +1 119.8402302 +1 -179.6413577 +1 17 16 18
H 1.08784912 +1 120.9819039 +1 -179.9390523 +1 18 17 16
H 1.08995468 +1 120.9063900 +1 179.0268579 +1 19 5 20
H 1.08885274 +1 119.6368855 +1 179.9029113 +1 20 19 21
H 1.08642524 +1 119.9385558 +1 179.5860808 +1 21 20 22
H 1.08858040 +1 119.8350970 +1 179.1033475 +1 22 21 20
H 1.08854244 +1 120.2595133 +1 24.7577700 +1 23 5 1