PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
methyl ethyl phosphate anion
2000 Methyl ethyl phosphate anion
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ΔHf: -292.3 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
Methyl ethyl phosphate anion
H=-292.3 HR=PW91D
P 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.48463237 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.69229741 +1 97.0806618 +1 0.0000000 +0 1 2 0
C 2.70678395 +1 94.3230875 +1 108.3288498 +1 1 2 3
O 1.42226794 +1 31.7148124 +1 119.4156531 +1 3 1 2
O 1.48435553 +1 124.4450009 +1 142.7320678 +1 1 2 4
O 1.42473952 +1 30.3589520 +1 137.9423542 +1 4 1 2
H 1.09827440 +1 96.2347846 +1 125.7977006 +1 3 1 5
H 1.10140617 +1 132.7101371 +1 -123.6286308 +1 3 1 8
H 1.09824470 +1 97.4194248 +1 -125.3203390 +1 3 1 9
C 1.53968748 +1 112.4334594 +1 -90.1156489 +1 4 1 7
H 1.11106354 +1 123.9576740 +1 137.5179633 +1 4 1 11
H 1.10468421 +1 88.2233028 +1 110.7905854 +1 4 1 12
H 1.09573481 +1 110.0702820 +1 70.6503928 +1 11 4 1
H 1.08818308 +1 111.5455859 +1 121.3840692 +1 11 4 14
H 1.09693692 +1 110.4294177 +1 121.2983224 +1 11 4 15