PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
mg(edta)r
1780 Magnesium 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
Magnesium EDTA (=)
<Mg-N> <><> <Mg-O><><> GR=PW91D
Mg 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.31395200 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.63688461 +1 72.0438571 +1 0.0000000 +0 1 2 0
O 2.08063200 +1 78.8273993 +1 168.5757134 +1 1 2 3
O 2.08908482 +1 84.6543967 +1 -97.0306753 +1 1 2 4
O 2.10316614 +1 76.5610993 +1 -159.6538113 +1 1 2 5
C 1.46262995 +1 93.3858619 +1 -134.1256824 +1 3 1 2
C 1.46299421 +1 106.3744150 +1 118.8116654 +1 3 1 7
C 1.48437295 +1 114.6466644 +1 -15.8362251 +1 2 1 3
C 1.56877543 +1 109.0368687 +1 -45.3247515 +1 7 3 1
O 1.23233774 +1 115.4528928 +1 -135.8010475 +1 10 7 3
C 1.25153893 +1 126.0419424 +1 -71.5203289 +1 5 1 2
O 1.23601364 +1 125.4215814 +1 160.4109639 +1 12 5 1
H 1.10827181 +1 113.3757636 +1 163.0549207 +1 8 3 1
H 1.10630847 +1 112.5178898 +1 167.3419774 +1 9 2 1
C 1.25856719 +1 115.0615415 +1 -15.9279766 +1 4 1 2
O 1.23116535 +1 125.9952384 +1 174.4298104 +1 16 4 1
C 1.25202276 +1 118.6913926 +1 0.5460897 +1 6 1 2
O 1.23348058 +1 126.7935223 +1 159.3641323 +1 18 6 1
H 1.11544042 +1 109.3263678 +1 119.7617217 +1 8 3 14
H 1.11518142 +1 108.5963880 +1 118.6078381 +1 9 2 15
C 1.47692702 +1 106.5338426 +1 124.8514763 +1 2 1 9
C 1.45937530 +1 104.8890489 +1 123.4959323 +1 3 1 8
C 1.48070439 +1 98.5845420 +1 116.3690336 +1 2 1 22
O 1.25988329 +1 119.6987989 +1 -177.9173521 +1 10 7 11
H 1.10975296 +1 110.8471239 +1 81.0166151 +1 22 2 1
H 1.10034779 +1 114.2261141 +1 121.6489444 +1 22 2 26
H 1.10309607 +1 113.9580567 +1 -151.1117873 +1 23 3 1
H 1.10962293 +1 111.0723116 +1 -121.4841197 +1 23 3 28
H 1.11875087 +1 108.8546403 +1 69.6640478 +1 24 2 1
H 1.09953793 +1 114.1944053 +1 121.7301379 +1 24 2 30
H 1.11810582 +1 109.4889360 +1 115.2963824 +1 7 3 10
H 1.10241423 +1 114.2197984 +1 121.9988954 +1 7 3 32