PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
os(co)3(c3h5)i
7571 Os(CO)3(C3H5)I
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Dipole: 5.3 Debye, 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.
I.P.: 5.4 eV, 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.
PULAY PM7
Os(CO)3(C3H5)I
I=5.382 IR=PW91D D=5.342 DR=PW91D
Os 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.10086298 +1 0.0000000 +0 0.0000000 +0 1 0 0
I 3.03263461 +1 168.9349514 +1 0.0000000 +0 1 2 0
C 1.91684049 +1 87.3758922 +1 45.5230508 +1 1 2 3
C 1.82887761 +1 104.2697907 +1 91.0841727 +1 1 2 4
C 1.88816967 +1 101.4865716 +1 92.7221834 +1 1 2 5
O 1.14923323 +1 131.7262134 +1 178.8066481 +1 4 2 1
O 1.16052717 +1 131.3984623 +1 -178.3677275 +1 5 2 1
O 1.15292315 +1 137.8589373 +1 179.2921124 +1 6 2 1
C 1.44586746 +1 70.4066388 +1 65.2250749 +1 2 1 3
C 1.39959805 +1 121.9489685 +1 -59.7666378 +1 10 2 1
H 1.09665404 +1 117.4357542 +1 -116.1155208 +1 2 1 10
H 1.09702266 +1 123.1284107 +1 -132.2289665 +1 2 1 12
H 1.11038235 +1 118.4287219 +1 -179.3884185 +1 10 2 11
H 1.08838946 +1 125.6357426 +1 -42.6944717 +1 11 10 2
H 1.09251082 +1 120.4016243 +1 -146.3311040 +1 11 10 15