PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
cd(ii)(edta)(=)r
5364 Cd(II)(EDTA)(=) (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
Cd(II)(EDTA)(=)
<Cd-N> <><> <Cd-O> GR=PW91D
Cd 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.45114900 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.44716332 +1 72.4039744 +1 0.0000000 +0 1 2 0
O 2.28808300 +1 71.0988695 +1 179.0503061 +1 1 2 3
O 2.16086092 +1 104.3542897 +1 -111.0426671 +1 1 2 4
O 5.30559492 +1 30.3781692 +1 -114.2148497 +1 1 2 5
C 1.49216666 +1 106.6548403 +1 -112.0769300 +1 3 1 2
C 1.50225749 +1 113.0713613 +1 121.2249125 +1 3 1 7
C 1.50224068 +1 103.3648160 +1 -35.5372031 +1 2 1 3
C 1.55744448 +1 109.8396621 +1 -30.0165245 +1 7 3 1
O 1.22265061 +1 117.1831810 +1 -148.9293375 +1 10 7 3
C 1.27549828 +1 121.3055329 +1 -70.8719176 +1 5 1 2
O 1.22354344 +1 124.6000956 +1 170.5422419 +1 12 5 1
H 1.10583229 +1 112.1846585 +1 140.9194329 +1 8 3 1
H 1.11285615 +1 111.8131004 +1 -178.3973945 +1 9 2 1
C 1.27338274 +1 120.1767124 +1 -17.0929920 +1 4 1 2
O 1.22715059 +1 123.8468349 +1 -174.1939419 +1 16 4 1
C 1.23964999 +1 57.5914479 +1 -21.5555622 +1 6 1 2
O 1.23466101 +1 128.7812677 +1 156.2796348 +1 18 6 1
H 1.12058325 +1 110.7338335 +1 118.2141211 +1 8 3 14
H 1.11384051 +1 108.3554650 +1 118.2535955 +1 9 2 15
C 1.49201086 +1 113.9732172 +1 120.3881360 +1 2 1 9
C 1.49134300 +1 106.2973732 +1 121.6153404 +1 3 1 8
C 1.49227314 +1 108.5917032 +1 122.7133105 +1 2 1 22
O 1.27971204 +1 118.5652305 +1 -177.1917038 +1 10 7 11
H 1.10747192 +1 108.8974394 +1 -32.6421400 +1 22 2 1
H 1.10476577 +1 110.0532286 +1 117.5074877 +1 22 2 26
H 1.10421759 +1 113.2611107 +1 -153.0349943 +1 23 3 1
H 1.11010119 +1 110.7950541 +1 -120.1428786 +1 23 3 28
H 1.10609380 +1 111.5840941 +1 85.8465045 +1 24 2 1
H 1.11364203 +1 111.8349730 +1 119.0035979 +1 24 2 30
H 1.11376024 +1 110.4552122 +1 117.1819294 +1 7 3 10
H 1.10292760 +1 113.4426110 +1 120.0132774 +1 7 3 32