PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ga(iii)(pc)3(3-)
3802 Ga(III)(ortho-C6H4O2)3(3-)
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ΔHf: -160.7 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=-3 PM7
Ga(III)(ortho-C6H4O2)3(3-)
H=-160.7 HR=PW91D
Ga 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.99807046 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.99704961 +1 82.3212340 +1 0.0000000 +0 1 2 0
C 1.28864147 +1 112.2969221 +1 0.0234068 +1 3 1 2
C 1.28822172 +1 112.2766605 +1 0.0109018 +1 2 1 3
C 1.38599724 +1 123.9712566 +1 179.9053976 +1 4 3 1
C 1.41829303 +1 119.4022941 +1 179.9265860 +1 6 4 3
C 1.37441921 +1 121.1163736 +1 0.0041203 +1 7 6 4
C 1.38621494 +1 124.0024352 +1 179.8761693 +1 5 2 1
H 1.07356473 +1 120.3359733 +1 -179.9637366 +1 6 4 7
H 1.07987277 +1 118.3524231 +1 -179.9957677 +1 7 6 8
H 1.08001404 +1 120.5038277 +1 -179.9710546 +1 8 7 6
H 1.07356005 +1 120.3251160 +1 -0.0084526 +1 9 5 2
O 1.99832220 +1 91.3292187 +1 95.3774510 +1 1 2 3
O 1.99777562 +1 170.9690168 +1 -44.4199189 +1 1 2 14
C 1.28833572 +1 112.3576559 +1 44.8664055 +1 15 1 2
C 1.28818392 +1 112.3541518 +1 -173.5330199 +1 14 1 2
C 1.38600458 +1 123.9975526 +1 179.9509956 +1 16 15 1
C 1.41823148 +1 119.3914133 +1 179.9358370 +1 18 16 15
C 1.37435987 +1 121.1379184 +1 0.0161540 +1 19 18 16
C 1.38611491 +1 124.0187750 +1 179.8246414 +1 17 14 1
H 1.07355017 +1 120.3544262 +1 -179.9527842 +1 18 16 19
H 1.07989963 +1 118.3388261 +1 -179.9935271 +1 19 18 20
H 1.07994537 +1 120.5180941 +1 -179.9638403 +1 20 19 18
H 1.07352537 +1 120.3513543 +1 -0.0092607 +1 21 17 14
O 1.99762539 +1 96.0946507 +1 -90.6936009 +1 1 2 5
O 1.99796045 +1 90.7126975 +1 -82.3528620 +1 1 2 26
C 1.28821169 +1 112.2872543 +1 96.0164561 +1 27 1 2
C 1.28847972 +1 112.2795719 +1 -89.7968539 +1 26 1 2
C 1.38619871 +1 123.9884791 +1 179.9253660 +1 28 27 1
C 1.41816147 +1 119.4010839 +1 179.9442349 +1 30 28 27
C 1.37445023 +1 121.1351904 +1 0.0004188 +1 31 30 28
C 1.38600742 +1 123.9848145 +1 179.8389366 +1 29 26 1
H 1.07351150 +1 120.3325450 +1 -179.9469381 +1 30 28 31
H 1.07993725 +1 118.3429128 +1 -179.9892137 +1 31 30 32
H 1.07991542 +1 120.5182246 +1 -179.9652680 +1 32 31 30
H 1.07357669 +1 120.3449460 +1 -0.0540698 +1 33 29 26