PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ga(iii)(pc)3(3-)r
3803 Ga(III)(ortho-C6H4O2)3(3-) (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=-3 PM7
Ga(III)(ortho-C6H4O2)3(3-)
<Ga-O> GR=PW91D
Ga 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.05566200 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.98536663 +1 81.5491310 +1 0.0000000 +0 1 2 0
C 1.29087648 +1 113.3908668 +1 0.0458732 +1 3 1 2
C 1.28347906 +1 111.4085727 +1 0.0389452 +1 2 1 3
C 1.38479417 +1 123.4950497 +1 179.8576639 +1 4 3 1
C 1.41916792 +1 119.4579808 +1 179.8755264 +1 6 4 3
C 1.37428244 +1 120.9881624 +1 0.0413167 +1 7 6 4
C 1.38876608 +1 124.0627508 +1 179.8717187 +1 5 2 1
H 1.07379423 +1 120.3502481 +1 -179.9183618 +1 6 4 7
H 1.07940251 +1 118.3807129 +1 179.9940975 +1 7 6 8
H 1.08041981 +1 120.4567957 +1 -179.9794135 +1 8 7 6
H 1.07329450 +1 120.1426814 +1 -0.0107885 +1 9 5 2
O 1.99648652 +1 90.9403107 +1 95.7334403 +1 1 2 3
O 1.99609438 +1 170.5851539 +1 -44.6662099 +1 1 2 14
C 1.28887728 +1 112.2652289 +1 45.1270105 +1 15 1 2
C 1.28852521 +1 112.2374176 +1 -173.2341343 +1 14 1 2
C 1.38579591 +1 123.9664659 +1 179.9195082 +1 16 15 1
C 1.41823520 +1 119.3840475 +1 179.8936679 +1 18 16 15
C 1.37442937 +1 121.1278539 +1 0.0515943 +1 19 18 16
C 1.38616916 +1 123.9803422 +1 179.8186603 +1 17 14 1
H 1.07361719 +1 120.3579491 +1 -179.9185132 +1 18 16 19
H 1.07987579 +1 118.3368170 +1 179.9891804 +1 19 18 20
H 1.07996310 +1 120.5183599 +1 -179.9750689 +1 20 19 18
H 1.07363513 +1 120.3289608 +1 -0.0343737 +1 21 17 14
O 1.99550381 +1 95.9484421 +1 -90.7791767 +1 1 2 5
O 1.99580252 +1 90.5330418 +1 -82.4071455 +1 1 2 26
C 1.28864999 +1 112.2680144 +1 96.2011127 +1 27 1 2
C 1.28909649 +1 112.2599430 +1 -89.9722074 +1 26 1 2
C 1.38606038 +1 123.9858280 +1 179.6476328 +1 28 27 1
C 1.41800587 +1 119.3865812 +1 179.9606830 +1 30 28 27
C 1.37451543 +1 121.1389176 +1 0.0289566 +1 31 30 28
C 1.38586603 +1 123.9834852 +1 -179.8783581 +1 29 26 1
H 1.07359953 +1 120.3335645 +1 -179.9089202 +1 30 28 31
H 1.07995820 +1 118.3387687 +1 179.9971892 +1 31 30 32
H 1.07988133 +1 120.5245024 +1 -179.9804526 +1 32 31 30
H 1.07366663 +1 120.3450489 +1 -0.0205143 +1 33 29 26