PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
os(en)3r
7537 Osmium(II) tris(ethylenediamine) (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.
CHARGE=2 PM7
Osmium(II) tris(ethylenediamine)
<Os-N> GR=PW91D
Os 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.21419500 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.08281934 +1 78.6619498 +1 0.0000000 +0 1 2 0
N 2.07534067 +1 98.2171381 +1 80.3743883 +1 1 2 3
N 2.04564200 +1 178.0475821 +1 -41.8182104 +1 1 2 4
N 2.07552309 +1 98.5222782 +1 -179.2970669 +1 1 2 3
N 2.05849916 +1 80.9507657 +1 78.7909249 +1 1 2 6
C 1.54772026 +1 115.4718364 +1 13.0670316 +1 3 1 2
C 1.52749839 +1 112.7192263 +1 11.8211537 +1 2 1 3
C 1.56232866 +1 115.5495253 +1 -88.5392706 +1 5 1 6
C 1.55541882 +1 115.0457519 +1 -167.3039935 +1 4 1 2
C 1.55788618 +1 115.1807825 +1 -89.2168809 +1 7 1 2
C 1.55349512 +1 114.7264334 +1 91.4957001 +1 6 1 2
H 1.10987756 +1 108.7645928 +1 86.1020438 +1 8 3 1
H 1.11129941 +1 109.2033455 +1 87.6461836 +1 9 2 1
H 1.10848325 +1 108.6634084 +1 89.1900048 +1 10 5 1
H 1.10891856 +1 108.8252671 +1 89.6274682 +1 11 4 1
H 1.10889615 +1 108.7246767 +1 89.4885013 +1 12 7 1
H 1.10918871 +1 108.8143234 +1 88.6078489 +1 13 6 1
H 1.11333977 +1 109.9575491 +1 116.6882100 +1 13 6 19
H 1.11466878 +1 110.0436735 +1 116.3848911 +1 8 3 14
H 1.11292733 +1 109.7303500 +1 116.5361653 +1 12 7 18
H 1.11643103 +1 110.9657161 +1 116.8950246 +1 9 2 15
H 1.11234491 +1 109.5448735 +1 116.5084637 +1 10 5 16
H 1.11301445 +1 109.8796925 +1 116.6253503 +1 11 4 17
H 1.04208534 +1 116.1411692 +1 123.8000833 +1 2 1 9
H 1.05415387 +1 116.3361128 +1 123.3203488 +1 3 1 8
H 1.05667000 +1 116.7195833 +1 122.8193091 +1 5 1 10
H 1.05338748 +1 116.7765514 +1 123.2593447 +1 4 1 11
H 1.05347520 +1 117.1002984 +1 123.2799521 +1 6 1 13
H 1.05491772 +1 116.5997641 +1 122.7438666 +1 7 1 12
H 1.04144261 +1 110.3444651 +1 116.7252875 +1 2 1 26
H 1.05353814 +1 112.9055579 +1 117.1153868 +1 7 1 31
H 1.05192548 +1 112.1509328 +1 116.3524565 +1 3 1 27
H 1.05196620 +1 112.3288424 +1 116.8514072 +1 4 1 29
H 1.05429913 +1 112.9564506 +1 117.0059636 +1 5 1 28
H 1.05179030 +1 112.1742553 +1 117.0669764 +1 6 1 30