PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
sb2(d-c4h2o6)2(=)
5711 Antimony tartarate (tartar emetic)
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ΔHf: -536.6 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=-2 PM7
Antimony tartarate (tartar emetic)
H=-536.6 HR=PW91D
Sb 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.11960912 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.22613427 +1 146.9615403 +1 0.0000000 +0 2 1 0
O 2.05332283 +1 75.0535315 +1 -3.4814477 +1 1 2 3
O 2.96729083 +1 105.2280926 +1 -63.6297431 +1 4 1 2
O 3.53893809 +1 168.3504006 +1 -34.2262875 +1 4 1 5
O 2.22629495 +1 71.0831359 +1 -10.4388953 +1 6 4 1
C 3.99258350 +1 96.4275683 +1 -39.9222100 +1 5 4 1
C 1.55833105 +1 82.1424023 +1 -29.5898941 +1 8 5 4
Sb 2.05340263 +1 104.8019177 +1 -47.2116715 +1 5 4 8
C 1.54802892 +1 110.0464955 +1 90.1932020 +1 9 8 5
C 1.55827717 +1 110.0979901 +1 179.4540427 +1 11 9 8
O 1.30558381 +1 42.1220904 +1 -138.0720459 +1 8 5 9
O 1.21557996 +1 147.1530280 +1 -79.7332453 +1 8 5 13
O 1.38377218 +1 109.6867636 +1 -125.0879410 +1 9 8 11
O 1.38383476 +1 113.1200044 +1 123.1386107 +1 11 9 12
O 1.21584785 +1 122.6315388 +1 -66.2853621 +1 12 11 9
O 1.30571946 +1 113.1127813 +1 -174.1056417 +1 12 11 17
H 1.12244141 +1 109.8002500 +1 -115.9894595 +1 9 8 15
H 1.12255440 +1 108.1753790 +1 116.9743862 +1 11 9 16
C 1.21559883 +1 29.1044062 +1 11.0684725 +1 3 2 1
C 1.38365709 +1 121.3193489 +1 91.9979400 +1 4 1 6
C 1.38356954 +1 54.7986719 +1 -118.1111328 +1 5 4 10
C 1.21566147 +1 51.6352832 +1 24.9454614 +1 6 4 7
H 1.12244296 +1 105.9850014 +1 126.2130448 +1 22 4 1
H 1.12240939 +1 105.9654562 +1 -146.8433507 +1 23 5 4