PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
sn(iv)o4c2 (acdmsn)
5523 Sn(IV)O4C2 (ACDMSN)
(Previous)
(Back)
(Next)
ΔHf: -193.6 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.
PM7
Sn(IV)O4C2 (ACDMSN)
H=-193.6 HR=PW91D
Sn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.05469406 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.28098197 +1 74.1193301 +1 0.0000000 +0 1 2 0
C 2.14993867 +1 113.6999745 +1 -71.4235962 +1 1 2 3
C 4.60390463 +1 140.8616541 +1 -105.7641152 +1 1 2 4
C 4.36868615 +1 72.5144109 +1 -2.4656374 +1 1 2 5
O 2.27980398 +1 73.1760015 +1 -179.8030446 +1 1 6 2
O 2.05457796 +1 71.8023656 +1 179.0198035 +1 1 2 3
C 2.14940889 +1 114.6998234 +1 -108.4186507 +1 1 2 8
C 1.26206242 +1 141.7669726 +1 -0.5676636 +1 2 1 3
C 1.24068521 +1 135.2841789 +1 0.4105626 +1 3 1 2
C 1.41260958 +1 123.7023401 +1 -0.2389008 +1 11 3 1
C 1.50270402 +1 113.4696941 +1 -179.5205294 +1 10 2 1
C 1.50508110 +1 116.6570357 +1 179.9763061 +1 11 3 12
H 1.09151160 +1 109.6851686 +1 -158.0496111 +1 4 1 2
H 1.08710619 +1 111.1693290 +1 120.6469845 +1 4 1 15
H 1.09194066 +1 109.3714414 +1 120.3479168 +1 4 1 16
H 1.09725765 +1 118.1540537 +1 73.0301958 +1 5 1 2
H 1.09934175 +1 87.9323224 +1 109.0566799 +1 5 1 18
H 1.09654654 +1 123.8010096 +1 110.2319587 +1 5 1 19
H 1.09714325 +1 123.8722388 +1 106.7277570 +1 6 1 2
H 1.10144450 +1 81.9734596 +1 -106.1329543 +1 6 1 21
H 1.09797184 +1 121.6610574 +1 -105.7664189 +1 6 1 22
H 1.09182912 +1 109.5023423 +1 156.7416835 +1 9 1 2
H 1.08704481 +1 111.2882018 +1 -120.5705194 +1 9 1 24
H 1.09192519 +1 109.4105704 +1 -120.4491828 +1 9 1 25
H 1.09764707 +1 111.0126570 +1 -120.5264713 +1 13 10 2
H 1.09778284 +1 110.9440850 +1 -119.9776461 +1 13 10 27
H 1.10118947 +1 111.3872681 +1 -119.9531778 +1 13 10 28
H 1.09927375 +1 111.4019874 +1 0.5274903 +1 14 11 3
H 1.09687092 +1 110.9947185 +1 120.1851040 +1 14 11 30
H 1.09699149 +1 110.9208821 +1 119.7336662 +1 14 11 31
H 2.72339529 +1 77.8520441 +1 64.7511502 +1 20 5 1
H 1.07733975 +1 119.4897760 +1 179.9138393 +1 12 11 3
C 1.24088814 +1 135.3704965 +1 -114.4967534 +1 7 1 4
C 1.26207668 +1 141.9285794 +1 173.6804983 +1 8 1 2
C 1.07707955 +1 83.4906484 +1 -47.4632699 +1 33 20 5