Accuracy
Re(V)Br3N2O (BAWSAU)
7503 Re(V)Br3N2O (BAWSAU)
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Geometry predicted using PM7
ΔHf: 46.5 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
Re(V)Br3N2O (BAWSAU)
H=46.5 HR=PW91D
Re 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Br 2.48123414 +1 0.0000000 +0 0.0000000 +0 1 0 0
Br 2.43083572 +1 93.3765344 +1 0.0000000 +0 1 2 0
O 1.68834251 +1 106.7666966 +1 -99.1940733 +1 1 2 3
N 2.29248989 +1 72.7764992 +1 -172.2099600 +1 1 2 4
C 1.36938624 +1 115.2958635 +1 85.2484567 +1 5 1 2
C 1.39466543 +1 122.0698857 +1 -179.1011574 +1 6 5 1
H 1.08834464 +1 121.1399896 +1 179.8421348 +1 7 6 5
C 1.39764124 +1 119.0903947 +1 -179.9231234 +1 7 6 8
H 1.09160792 +1 120.1011913 +1 179.9221195 +1 9 7 6
C 1.38707339 +1 119.0264829 +1 179.9446480 +1 9 7 10
H 1.08998837 +1 121.1793779 +1 -179.8611089 +1 11 9 7
C 1.34674596 +1 126.4414436 +1 -179.2942769 +1 5 1 6
H 1.10283112 +1 117.8470608 +1 -1.0919618 +1 13 5 1
N 2.17109953 +1 81.6414293 +1 74.9847440 +1 1 2 5
C 1.36266718 +1 119.8975933 +1 -73.5724848 +1 15 1 2
C 1.39825116 +1 121.0701378 +1 179.4272257 +1 16 15 1
H 1.08918253 +1 120.8981524 +1 -179.9708985 +1 17 16 15
C 1.39508690 +1 119.1051404 +1 179.9849725 +1 17 16 18
H 1.09179445 +1 120.0641927 +1 179.9966067 +1 19 17 16
C 1.39238854 +1 119.4449609 +1 -179.9776670 +1 19 17 20
H 1.08982203 +1 120.8777716 +1 179.9794296 +1 21 19 17
C 1.35101584 +1 120.2275037 +1 179.4584262 +1 15 1 16
H 1.10456016 +1 117.2748924 +1 0.5527859 +1 23 15 1
Br 2.47919046 +1 144.5529021 +1 -62.0037448 +1 1 2 15