PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
dimethyl phosphate anion
1997 Dimethyl phosphate anion
(Previous)
(Back)
(Next)
ΔHf: -285.5 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.
CHARGE=-1 PM7
Dimethyl phosphate anion
H=-285.5 HR=PW91D
P 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.48587795 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.65906847 +1 109.8533414 +1 0.0000000 +0 1 2 0
O 1.48464590 +1 124.3885914 +1 -133.2007597 +1 1 2 3
O 1.64400051 +1 112.6411433 +1 103.6037804 +1 1 2 3
C 1.42316190 +1 121.3551638 +1 -56.1850456 +1 3 1 2
C 1.42924300 +1 122.5071549 +1 -47.9390428 +1 5 1 2
H 1.09834953 +1 113.0183251 +1 -65.3457261 +1 6 3 1
H 1.10112929 +1 101.1525185 +1 177.8455764 +1 6 3 1
H 1.09842261 +1 113.6457768 +1 60.6965310 +1 6 3 1
H 1.10051726 +1 101.3947656 +1 161.7031428 +1 7 5 1
H 1.09784113 +1 110.7890574 +1 -81.5636650 +1 7 5 1
H 1.09733736 +1 115.4291327 +1 43.7575984 +1 7 5 1