PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
mo(cp)(co)2(no)r
4817 Cyclopentadienyl molybdenum nitrosyl dicarbonyl (Geo)
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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.
SHIFT=80 PULAY PM7
Cyclopentadienyl molybdenum nitrosyl dicarbonyl
<Mo-C(Cp)> <Mo-C(C=O)><> <><><> <Mo-N> GR=PW91D
Mo 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.42824000 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.00717900 +1 128.8915913 +1 0.0000000 +0 1 2 0
C 1.99159956 +1 89.0590135 +1 -83.8310000 +1 1 2 3
N 1.84927900 +1 142.3294750 +1 -169.6798353 +1 1 2 3
O 1.15978732 +1 179.7214781 +1 -123.8552899 +1 3 1 2
O 1.16171806 +1 179.5016920 +1 170.5335249 +1 4 1 2
O 1.19983739 +1 177.1712259 +1 135.9520578 +1 5 1 2
C 1.42291279 +1 78.7211211 +1 -128.7909503 +1 2 1 3
C 1.42832409 +1 108.0328672 +1 66.3205981 +1 9 2 1
C 1.41825606 +1 108.1510205 +1 0.2534093 +1 10 9 2
C 1.43850372 +1 72.2645487 +1 -15.3677456 +1 2 1 3
H 1.07351404 +1 123.1782131 +1 105.7231758 +1 2 1 3
H 1.07118921 +1 126.1137774 +1 -118.1569050 +1 9 2 1
H 1.07065341 +1 125.5836007 +1 176.5319788 +1 10 9 2
H 1.07286390 +1 125.7994494 +1 173.9169842 +1 11 10 9
H 1.06998229 +1 125.8813594 +1 119.7461504 +1 12 2 1