PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
me3po4r
2001 Trimethyl phosphate (Geo)
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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
Trimethyl phosphate
<P=O> <P-O> <O-P=O> <><><> <><><> <C-O> <C-O-P> GR=PW91D
P 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.49452500 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.63746600 +1 113.1923780 +1 0.0000000 +0 1 2 0
O 1.60325142 +1 120.3177315 +1 -117.8599727 +1 1 2 3
O 1.60281447 +1 119.9951939 +1 118.6226649 +1 1 2 3
C 1.45604200 +1 118.8039190 +1 -48.1829277 +1 3 1 2
C 1.44382381 +1 120.0879263 +1 -49.1496791 +1 5 1 2
C 1.44460000 +1 120.0029143 +1 -52.0063698 +1 4 1 2
H 1.09701696 +1 111.9078965 +1 -74.4492853 +1 6 3 1
H 1.10297753 +1 98.7585606 +1 169.5880036 +1 6 3 1
H 1.09795213 +1 114.9045634 +1 52.9212858 +1 6 3 1
H 1.10492331 +1 98.8598038 +1 172.2851158 +1 7 5 1
H 1.09886788 +1 112.5729495 +1 -71.7813182 +1 7 5 1
H 1.09920169 +1 114.8952189 +1 55.7063630 +1 7 5 1
H 1.10521196 +1 98.7799339 +1 -174.4487486 +1 8 4 1
H 1.09964517 +1 112.7391996 +1 69.4982616 +1 8 4 1
H 1.09795518 +1 114.8976806 +1 -58.1468328 +1 8 4 1