PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
dimethyl phosphate anion r
1996 Dimethyl phosphate anion (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.
CHARGE=-1 PM7
Dimethyl phosphate anion
<P=O> <P-O> <O=P-O> <><><> <><><> <C-O> <P-O-C> GR=PW91D
P 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.52160700 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.71393400 +1 107.5192780 +1 0.0000000 +0 1 2 0
O 1.48435032 +1 124.9492087 +1 -130.8262032 +1 1 2 3
O 1.64070373 +1 112.5608074 +1 104.1551027 +1 1 2 3
C 1.42654900 +1 114.8507140 +1 -55.7518788 +1 3 1 2
C 1.43103488 +1 121.9763863 +1 -46.6614100 +1 5 1 2
H 1.09887955 +1 113.3792130 +1 -65.6630885 +1 6 3 1
H 1.10174683 +1 101.2749493 +1 177.8375112 +1 6 3 1
H 1.09955015 +1 113.9037028 +1 61.0711430 +1 6 3 1
H 1.10038191 +1 101.1870360 +1 161.6263812 +1 7 5 1
H 1.09785511 +1 110.6787160 +1 -81.6282436 +1 7 5 1
H 1.09766585 +1 115.4057226 +1 43.6995836 +1 7 5 1