PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Co(III)N4CO (AMGXCO01)
3468 Co(III)N4CO (AMGXCO01)
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ΔHf: -131.7 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)N4CO (AMGXCO01)
H=-131.7 HR=PW91D
Co 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 1.94296950 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 1.95296818 +1 79.0320304 +1 0.0000000 +0 1 2 0
C 1.86581920 +1 94.0446951 +1 94.3213667 +1 1 2 3
O 2.14505366 +1 85.0631794 +1 -179.6113266 +1 1 2 4
O 2.90383820 +1 154.2632182 +1 67.2433004 +1 1 2 5
N 1.96306918 +1 101.1900605 +1 -153.4785073 +1 1 2 6
C 1.32351586 +1 119.0125584 +1 0.6492242 +1 2 1 3
C 1.35077680 +1 117.4771174 +1 170.1777477 +1 7 1 2
O 1.36454613 +1 122.5175136 +1 177.9962707 +1 2 1 8
O 1.26307435 +1 120.6138973 +1 -174.8712023 +1 7 1 9
C 1.48088734 +1 126.1084914 +1 179.2363158 +1 8 2 1
C 1.47886093 +1 125.0547262 +1 -179.3801630 +1 9 7 1
H 1.08299765 +1 108.6009707 +1 -59.3420725 +1 4 1 2
H 1.08231436 +1 108.5988628 +1 -119.9991755 +1 4 1 14
H 1.08460231 +1 107.3365346 +1 -120.1805948 +1 4 1 15
H 3.24835996 +1 138.6705882 +1 20.9243356 +1 3 1 2
H 1.77354205 +1 54.6049793 +1 -173.2033633 +1 17 3 1
H 1.77288772 +1 60.2481812 +1 89.6929429 +1 18 17 3
H 2.91007413 +1 148.4361368 +1 -141.1462754 +1 9 7 13
H 1.77204648 +1 93.7409363 +1 -69.8256062 +1 20 9 7
H 1.77260518 +1 71.8522383 +1 -56.9414936 +1 20 9 21
H 0.97614425 +1 103.1872495 +1 -99.6360822 +1 5 1 2
H 0.97798491 +1 101.0803051 +1 -109.1688954 +1 5 1 23
H 1.10227907 +1 111.2378571 +1 117.4094155 +1 12 8 2
H 1.10151947 +1 111.5013943 +1 119.7920675 +1 12 8 25
H 1.10359734 +1 112.1228191 +1 120.2740782 +1 12 8 26
H 1.10063914 +1 111.5948434 +1 -114.3996481 +1 13 9 7
H 1.09783559 +1 112.4247471 +1 -121.3598498 +1 13 9 28
H 1.10641110 +1 110.7517550 +1 -120.0382193 +1 13 9 29
H 1.10145247 +1 67.7197483 +1 24.0428322 +1 6 1 2
H 1.06312688 +1 102.2605453 +1 -3.6686528 +1 10 2 1
C 1.33996032 +1 117.5229909 +1 -22.2865186 +1 3 1 17
C 1.46259825 +1 112.7278971 +1 -38.2632966 +1 9 7 20
C 1.10662751 +1 36.3395013 +1 -37.9818059 +1 18 17 19
C 1.10273361 +1 61.8669638 +1 38.2385897 +1 20 9 22
N 1.33004921 +1 111.7809722 +1 -2.4741576 +1 34 9 7
O 1.49690746 +1 167.7987354 +1 -28.1724718 +1 31 6 1