PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Tc(V)N4O(-) (WACRUN)
4926 Tc(V)N4O(-) (WACRUN)
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ΔHf: -1.9 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 UHF PULAY RELSCF=10 PM7
Tc(V)N4O(-) (WACRUN)
H=-1.9 HR=PW91D
Tc 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.68331665 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 1.92844127 +1 121.9614615 +1 0.0000000 +0 1 2 0
N 1.99937998 +1 97.2267397 +1 -86.3035164 +1 1 2 3
N 1.99950306 +1 97.1688186 +1 -179.9458457 +1 1 2 4
N 1.92835694 +1 121.8630494 +1 86.2818539 +1 1 2 5
C 1.39327575 +1 114.5782559 +1 -88.4992364 +1 3 1 2
C 1.38365940 +1 125.6357157 +1 176.9434708 +1 7 3 1
C 1.40793801 +1 119.7799273 +1 -179.0002866 +1 8 7 3
C 1.38167280 +1 120.4718421 +1 0.3246169 +1 9 8 7
C 1.40444028 +1 120.9021373 +1 -0.5253890 +1 10 9 8
C 1.37743823 +1 112.5591717 +1 113.7188260 +1 4 1 2
C 1.37760110 +1 112.5272121 +1 113.6818382 +1 5 1 2
C 1.39141677 +1 126.3076202 +1 -173.8725614 +1 13 5 1
C 1.40449364 +1 119.9180189 +1 -176.3656061 +1 14 13 5
C 1.38168176 +1 120.9053048 +1 -0.3354890 +1 15 14 13
C 1.40790101 +1 120.4696154 +1 -0.5492449 +1 16 15 14
C 1.45209451 +1 114.6970323 +1 -177.8065867 +1 13 5 14
H 1.01396382 +1 129.3273229 +1 177.9958651 +1 3 1 7
H 1.01086587 +1 127.2204746 +1 -156.7079480 +1 4 1 12
H 1.01086684 +1 127.2339887 +1 -156.5708050 +1 5 1 13
H 1.01394594 +1 129.3380818 +1 90.1858583 +1 6 1 2
H 1.08160860 +1 120.6635768 +1 179.6911978 +1 8 7 9
H 1.08232308 +1 119.0737671 +1 179.7455990 +1 9 8 10
H 1.08429696 +1 120.1627035 +1 -179.9620081 +1 10 9 11
H 1.08028237 +1 119.7981341 +1 179.9469542 +1 11 10 9
H 1.08030149 +1 120.2993644 +1 179.6786369 +1 14 13 15
H 1.08426542 +1 118.9272164 +1 179.9503122 +1 15 14 16
H 1.08229142 +1 120.4674933 +1 -179.6790690 +1 16 15 17
H 1.08159503 +1 119.5514764 +1 -179.2569224 +1 17 16 15