PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Co(III)N4O2(plus) (AETXCO)
3461 Co(III)N4O2(+) (AETXCO)
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ΔHf: -93.9 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.
UHF CHARGE=1 PM7
Co(III)N4O2(+) (AETXCO)
H=-93.9 HR=PW91D
Co 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.88878351 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.90280690 +1 87.6973873 +1 0.0000000 +0 1 2 0
N 2.02070690 +1 92.6812948 +1 -85.7561540 +1 1 2 3
N 2.03872263 +1 84.0625029 +1 -94.1443993 +1 1 2 4
N 2.04007906 +1 177.5023593 +1 -161.6489300 +1 1 2 5
N 2.02030575 +1 91.1173111 +1 85.7665018 +1 1 2 3
O 2.21157814 +1 139.7744609 +1 3.3525759 +1 2 1 3
O 2.20589945 +1 139.3994566 +1 -1.2887335 +1 3 1 2
H 2.14379777 +1 104.8663589 +1 -149.9355722 +1 4 1 2
H 1.79308868 +1 66.4823087 +1 -132.2350846 +1 10 4 1
H 2.18397194 +1 129.2812026 +1 -80.5294373 +1 6 1 2
H 1.80685021 +1 64.1161620 +1 42.6383944 +1 12 6 1
H 2.18358622 +1 129.2593227 +1 124.0357904 +1 6 1 12
H 1.80663372 +1 64.1346629 +1 -42.5421382 +1 14 6 1
H 2.14370888 +1 104.9381163 +1 149.8659429 +1 7 1 2
H 1.79326563 +1 66.4830337 +1 132.2184828 +1 16 7 1
H 1.02050391 +1 116.2713508 +1 96.7543866 +1 4 1 10
H 1.03844688 +1 101.1265033 +1 116.9289392 +1 4 1 18
H 1.01059472 +1 115.1361669 +1 118.5446425 +1 5 1 2
H 1.03569754 +1 100.2882371 +1 -116.6655324 +1 5 1 20
H 1.01109644 +1 114.2320744 +1 -115.9941862 +1 5 1 21
H 1.02651747 +1 118.0535743 +1 117.9655953 +1 6 1 14
H 1.02042253 +1 116.1739172 +1 -96.8889305 +1 7 1 16
H 1.03851942 +1 100.9881836 +1 -116.7568283 +1 7 1 24
C 1.11013936 +1 41.6263744 +1 33.8351848 +1 10 4 11
C 1.10972550 +1 39.5290382 +1 -35.3036917 +1 12 6 13
C 1.12783030 +1 35.8147891 +1 38.2218305 +1 15 14 6
C 1.11007989 +1 41.6057888 +1 -33.8298866 +1 16 7 17
C 1.19720510 +1 30.1972062 +1 -3.1017092 +1 8 2 1
C 1.32642296 +1 111.8830516 +1 0.2210716 +1 3 1 9