PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
cd(ii)(edta)(=)
5363 Cd(II)(EDTA)(=)
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ΔHf: -386.1 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.
CHARGE=-2 PM7
Cd(II)(EDTA)(=)
H=-386.1 HR=PW91D
Cd 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.32434173 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.49989679 +1 72.7848907 +1 0.0000000 +0 1 2 0
O 2.14209578 +1 75.1046845 +1 177.7170657 +1 1 2 3
O 2.18242975 +1 103.0938608 +1 -110.7181930 +1 1 2 4
O 5.25104289 +1 29.3732627 +1 -114.4459766 +1 1 2 5
C 1.48802775 +1 106.8742732 +1 -111.6964795 +1 3 1 2
C 1.49787545 +1 111.1996839 +1 121.2399506 +1 3 1 7
C 1.50915093 +1 106.1275737 +1 -35.8153256 +1 2 1 3
C 1.55951366 +1 109.5524625 +1 -29.7524937 +1 7 3 1
O 1.22421806 +1 116.7340554 +1 -148.9692423 +1 10 7 3
C 1.27142143 +1 122.4023103 +1 -71.1519808 +1 5 1 2
O 1.22536807 +1 124.8281132 +1 169.4102627 +1 12 5 1
H 1.10586565 +1 112.5182609 +1 139.9000006 +1 8 3 1
H 1.11127952 +1 111.5673371 +1 -177.3350229 +1 9 2 1
C 1.28537832 +1 119.7194281 +1 -16.3734773 +1 4 1 2
O 1.22313968 +1 123.2583426 +1 -174.2430861 +1 16 4 1
C 1.23818626 +1 55.4677588 +1 -25.9565661 +1 6 1 2
O 1.23498195 +1 128.9162784 +1 157.3860634 +1 18 6 1
H 1.11899534 +1 110.9445433 +1 118.7617891 +1 8 3 14
H 1.11468140 +1 108.2480021 +1 118.2431567 +1 9 2 15
C 1.49801090 +1 113.7838480 +1 121.1714333 +1 2 1 9
C 1.48733537 +1 106.2336430 +1 121.0724053 +1 3 1 8
C 1.50100681 +1 108.2663039 +1 121.3519085 +1 2 1 22
O 1.27597406 +1 118.8778971 +1 -176.9096605 +1 10 7 11
H 1.10828455 +1 109.0536813 +1 -37.6919145 +1 22 2 1
H 1.10433151 +1 109.9811786 +1 117.6986960 +1 22 2 26
H 1.10395655 +1 113.4087418 +1 -154.5269621 +1 23 3 1
H 1.11019856 +1 110.6161760 +1 -120.2356794 +1 23 3 28
H 1.10601122 +1 111.6472934 +1 90.2562953 +1 24 2 1
H 1.11459698 +1 111.6777176 +1 118.7027352 +1 24 2 30
H 1.11216259 +1 110.6245145 +1 117.0653886 +1 7 3 10
H 1.10264699 +1 113.6178038 +1 120.3809867 +1 7 3 32