PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
sn(iv)s4cl(-) (bthsna10)
5553 Sn(IV)S4Cl(-) (BTHSNA10)
(Previous)
(Back)
(Next)
ΔHf: -73.9 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=-1 PM7
Sn(IV)S4Cl(-) (BTHSNA10)
H=-73.9 HR=PW91D
Sn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.48980132 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.49215365 +1 83.7764763 +1 0.0000000 +0 1 2 0
Cl 2.34892827 +1 105.4912701 +1 -102.2424805 +1 1 2 3
S 2.49207226 +1 89.2140316 +1 -103.6009053 +1 1 2 4
S 2.48989462 +1 149.0484804 +1 -76.4950438 +1 1 2 5
C 1.76924981 +1 104.4689891 +1 -8.9152061 +1 3 1 2
C 1.39843383 +1 123.0377750 +1 7.9109045 +1 7 3 1
C 1.39569668 +1 120.0046590 +1 179.7064134 +1 8 7 3
C 1.39381455 +1 120.1217236 +1 0.0340391 +1 9 8 7
C 1.39769038 +1 119.8532913 +1 -0.1191268 +1 10 9 8
C 1.39122002 +1 120.0549081 +1 0.1191871 +1 11 10 9
C 1.49388659 +1 120.4532594 +1 -179.7400044 +1 10 9 11
C 1.76940261 +1 104.4570665 +1 -158.9315182 +1 5 1 2
C 1.39965132 +1 123.0134156 +1 8.1609996 +1 14 5 1
C 1.39416938 +1 119.9712248 +1 179.5397496 +1 15 14 5
C 1.39557511 +1 120.1499744 +1 0.0233891 +1 16 15 14
C 1.39583835 +1 119.8681958 +1 -0.0351720 +1 17 16 15
C 1.39479759 +1 117.2735698 +1 179.5251298 +1 14 5 15
C 1.49382458 +1 119.4955872 +1 179.8431628 +1 17 16 18
H 1.08921987 +1 120.4747886 +1 179.9183894 +1 9 8 10
H 1.08486628 +1 119.9704519 +1 179.9292714 +1 11 10 12
H 1.09006309 +1 119.1695311 +1 179.9306964 +1 12 11 10
H 1.08920153 +1 120.6513832 +1 179.8971480 +1 16 15 17
H 1.08480994 +1 120.1813806 +1 179.8725361 +1 18 17 16
H 1.09007066 +1 120.6379178 +1 0.4958942 +1 19 14 5
H 1.09796537 +1 111.4063257 +1 -131.1176610 +1 13 10 9
H 1.09736071 +1 112.4130383 +1 120.3153238 +1 13 10 27
H 1.09897685 +1 110.7342391 +1 119.9772123 +1 13 10 28
H 1.09914975 +1 110.9349883 +1 -61.2366559 +1 20 17 16
H 1.09625353 +1 112.5698281 +1 -120.2542043 +1 20 17 30
H 1.09887873 +1 111.0601755 +1 -120.3346709 +1 20 17 31