PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Co(III)SN2Cl3 (CATBAA)
3504 Co(III)SN2Cl3 (CATBAA)
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ΔHf: -128.2 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.
UHF PM7
Co(III)SN2Cl3 (CATBAA)
H=-128.2 HR=PW91D
Co 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Cl 2.22370348 +1 0.0000000 +0 0.0000000 +0 1 0 0
Cl 2.21796375 +1 97.8853592 +1 0.0000000 +0 1 2 0
Cl 2.22005642 +1 96.7588289 +1 96.9929481 +1 1 2 3
N 2.05294015 +1 84.8190619 +1 -177.8593157 +1 1 4 2
S 2.24952502 +1 90.6860721 +1 -92.3732571 +1 1 2 3
C 1.86233665 +1 100.1302572 +1 -176.2424171 +1 6 1 2
C 1.85308297 +1 98.5780493 +1 103.9347959 +1 6 1 7
C 1.52573345 +1 112.0115938 +1 -33.0093420 +1 8 6 1
N 1.50536418 +1 109.5504736 +1 44.8115476 +1 9 8 6
H 1.04147751 +1 102.1718120 +1 -130.8986487 +1 5 1 10
H 1.01836543 +1 110.2390922 +1 114.7490008 +1 5 1 11
H 2.18461116 +1 137.4148092 +1 -18.4348796 +1 7 6 1
H 1.79187227 +1 66.0157253 +1 -49.3304806 +1 13 7 6
H 1.10839472 +1 107.4224073 +1 -127.1417064 +1 7 6 13
H 1.09992746 +1 111.2115739 +1 -115.8318719 +1 7 6 15
H 1.10210616 +1 111.0091194 +1 -125.4543607 +1 8 6 9
H 1.11581060 +1 104.8769805 +1 -114.1394990 +1 8 6 17
H 1.11140500 +1 111.4809929 +1 -120.3085974 +1 9 8 10
H 1.11541373 +1 110.2288122 +1 -118.2219461 +1 9 8 19
H 1.02647035 +1 111.8393671 +1 -160.3292945 +1 10 9 8
H 1.04304267 +1 110.9114044 +1 -119.4558766 +1 10 9 21
C 1.11127853 +1 40.7799602 +1 34.5655797 +1 13 7 14