PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Co(III)N4O2(plus) (NITNCO)
3474 Co(III)N4O2(+) (NITNCO)
(Previous)
(Back)
(Next)
ΔHf: -39.2 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.
CHARGE=1 UHF PM7
Co(III)N4O2(+) (NITNCO)
H=-39.2 HR=PW91D
Co 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.04133437 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.05060953 +1 88.1648244 +1 0.0000000 +0 1 2 0
O 1.94523412 +1 83.0850717 +1 102.0393845 +1 1 2 3
O 2.15279556 +1 84.8314918 +1 -133.5711184 +1 4 1 2
O 2.17309875 +1 145.4502651 +1 -0.2833780 +1 4 1 5
N 2.04090561 +1 97.1862139 +1 179.8902700 +1 1 4 2
N 2.05047117 +1 91.8394385 +1 78.1905802 +1 1 2 4
O 1.94368304 +1 96.6603217 +1 101.6751730 +1 1 2 8
C 1.50953908 +1 117.0368889 +1 124.6268028 +1 7 1 4
C 1.51236570 +1 121.2832392 +1 137.7173429 +1 8 1 2
N 1.32761983 +1 117.2850794 +1 -47.1149193 +1 9 1 2
C 1.52944099 +1 110.0493689 +1 -67.8391789 +1 10 7 1
O 1.23817116 +1 114.1724136 +1 1.5119173 +1 12 9 1
O 1.19772393 +1 118.4451099 +1 179.1285891 +1 12 9 14
H 2.12517664 +1 97.6143840 +1 -70.2840886 +1 2 1 3
H 1.79824911 +1 66.2908131 +1 168.4431776 +1 16 2 1
H 2.42969559 +1 75.2838935 +1 -105.5912656 +1 17 16 2
H 1.76256719 +1 75.3116776 +1 104.3758429 +1 18 17 16
H 2.13023456 +1 105.4482305 +1 70.1998770 +1 3 1 2
H 1.79263541 +1 66.1019252 +1 -162.0910971 +1 20 3 1
H 1.02647058 +1 106.6087453 +1 -98.5562471 +1 2 1 16
H 1.02874366 +1 104.7745785 +1 -112.9343075 +1 2 1 22
H 1.02813096 +1 104.6647131 +1 94.5190622 +1 3 1 20
H 1.03261309 +1 102.7420383 +1 113.2126547 +1 3 1 24
H 1.02853477 +1 105.0884678 +1 -124.3750693 +1 7 1 10
H 1.02651013 +1 106.6267247 +1 -113.0681376 +1 7 1 26
H 1.03236055 +1 102.8700360 +1 124.3384605 +1 8 1 11
H 1.02822796 +1 104.6372341 +1 113.4526508 +1 8 1 28
H 1.11439667 +1 110.0223467 +1 -122.2086770 +1 10 7 13
H 1.11781189 +1 107.2315076 +1 -116.3739703 +1 10 7 30
H 1.11528886 +1 109.5184733 +1 179.0288384 +1 11 8 1
H 1.11633866 +1 107.3479843 +1 115.9076983 +1 11 8 32
H 1.10955362 +1 111.0515260 +1 -51.5776989 +1 13 10 7
H 1.11542950 +1 109.3179974 +1 -115.0868504 +1 13 10 34
C 1.11427065 +1 36.4313292 +1 64.6713458 +1 17 16 18
C 1.11530821 +1 64.2728880 +1 -38.3674370 +1 18 17 19
C 1.11520841 +1 36.5965579 +1 41.0288735 +1 21 20 3
N 1.19790994 +1 32.3851932 +1 0.7091685 +1 6 4 1