PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
indium(iii)(edta)(-) r
5432 Indium(III)(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=-1 PM7
Indium(III)(EDTA)
<In-N> <><> <In-O> GR=PW91D
In 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.36763900 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.37428847 +1 75.7364980 +1 0.0000000 +0 1 2 0
O 2.16272600 +1 75.0756862 +1 165.6638114 +1 1 2 3
O 2.18284671 +1 83.9829399 +1 -91.1510280 +1 1 2 4
O 2.18365651 +1 73.6421179 +1 -162.3437879 +1 1 2 5
C 1.48668790 +1 103.9493864 +1 -134.7575522 +1 3 1 2
C 1.49503988 +1 109.6472116 +1 119.9737653 +1 3 1 7
C 1.49572418 +1 109.7895099 +1 -14.6980925 +1 2 1 3
C 1.56221113 +1 109.1387235 +1 -39.5897720 +1 7 3 1
O 1.21581236 +1 117.6216770 +1 -149.0914546 +1 10 7 3
C 1.27517996 +1 121.4173427 +1 -79.2365874 +1 5 1 2
O 1.21894337 +1 124.9562854 +1 164.8547434 +1 12 5 1
H 1.10797431 +1 112.0749364 +1 163.4354706 +1 8 3 1
H 1.10798554 +1 112.0286832 +1 163.4758226 +1 9 2 1
C 1.28446200 +1 117.8488606 +1 -16.7358500 +1 4 1 2
O 1.21609796 +1 123.9983352 +1 178.5265385 +1 16 4 1
C 1.27521014 +1 121.2569045 +1 -2.2604424 +1 6 1 2
O 1.21895529 +1 125.0019047 +1 164.5050833 +1 18 6 1
H 1.11621732 +1 109.3706408 +1 117.9209471 +1 8 3 14
H 1.11621239 +1 109.3402562 +1 117.8629390 +1 9 2 15
C 1.48717714 +1 109.3748582 +1 121.9024789 +1 2 1 9
C 1.48672055 +1 109.3448658 +1 121.9001879 +1 3 1 8
C 1.48706401 +1 104.1306426 +1 118.1470506 +1 2 1 22
O 1.28524576 +1 118.4437205 +1 -179.6949198 +1 10 7 11
H 1.11316933 +1 111.0064595 +1 86.1113193 +1 22 2 1
H 1.10403562 +1 113.3958754 +1 119.9911835 +1 22 2 26
H 1.10406793 +1 113.4018299 +1 -153.6220719 +1 23 3 1
H 1.11307912 +1 111.0218515 +1 -120.0141891 +1 23 3 28
H 1.11586202 +1 110.8127936 +1 76.7470966 +1 24 2 1
H 1.10372386 +1 113.3068040 +1 120.7836385 +1 24 2 30
H 1.11590738 +1 110.8161835 +1 116.8077202 +1 7 3 10
H 1.10367844 +1 113.3564127 +1 120.8380252 +1 7 3 32