PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
sb2(d-c4h2o6)2(=)r
5712 Antimony tartarate (tartar emetic) (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=-2 PM7
Antimony tartarate (tartar emetic)
<Sb-O> <Sb-O><> <Sb-O> GR=PW91D
Sb 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.21731800 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.27176100 +1 143.5862704 +1 0.0000000 +0 2 1 0
O 2.04568000 +1 74.2321713 +1 -3.1913112 +1 1 2 3
O 2.95736977 +1 104.9535879 +1 -64.9420986 +1 4 1 2
O 3.55602832 +1 167.7038074 +1 -35.1653181 +1 4 1 5
O 2.22555879 +1 71.2081468 +1 -9.1119766 +1 6 4 1
C 3.99782658 +1 96.6767743 +1 -39.7199197 +1 5 4 1
C 1.55886109 +1 81.7793325 +1 -29.7156245 +1 8 5 4
Sb 2.05253674 +1 105.4372358 +1 -47.1551859 +1 5 4 8
C 1.54816624 +1 109.9010966 +1 90.0972971 +1 9 8 5
C 1.55788391 +1 110.1122549 +1 179.2813701 +1 11 9 8
O 1.30457744 +1 42.5226408 +1 -138.0594529 +1 8 5 9
O 1.21579116 +1 147.2515079 +1 -80.6832508 +1 8 5 13
O 1.38291035 +1 109.7634481 +1 -124.9815097 +1 9 8 11
O 1.38444305 +1 113.1191208 +1 123.1447218 +1 11 9 12
O 1.21452395 +1 122.9147701 +1 -66.1810576 +1 12 11 9
O 1.30858986 +1 113.0389403 +1 -174.0846866 +1 12 11 17
H 1.12230756 +1 109.7821710 +1 -116.1386446 +1 9 8 15
H 1.12271807 +1 108.1942030 +1 116.9451192 +1 11 9 16
C 1.22667391 +1 27.1968719 +1 10.9441586 +1 3 2 1
C 1.38380780 +1 122.6020566 +1 93.3142802 +1 4 1 6
C 1.38467625 +1 55.1719564 +1 -117.6019621 +1 5 4 10
C 1.21563750 +1 51.6056868 +1 24.9135312 +1 6 4 7
H 1.12265240 +1 105.5755953 +1 128.0664941 +1 22 4 1
H 1.12313449 +1 105.9182409 +1 -146.3030866 +1 23 5 4