PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
iron(iii) edta
3384 Iron(III) EDTA
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ΔHf: -405.6 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=-1 RELSCF=100 SHIFT=20 UHF SEXTET PM7
Iron(III) EDTA
H=-405.6 HR=PW91D
Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.19805834 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.19722136 +1 80.0545811 +1 0.0000000 +0 1 2 0
O 1.95003512 +1 75.6116339 +1 168.8911492 +1 1 2 3
O 2.04755631 +1 78.2978905 +1 -90.8692654 +1 1 2 4
O 2.04784805 +1 76.3181651 +1 -158.1386450 +1 1 2 5
C 1.49032227 +1 105.4380224 +1 -133.7001269 +1 3 1 2
C 1.49401872 +1 110.1526349 +1 120.1461225 +1 3 1 7
C 1.49385864 +1 110.0987740 +1 -13.6984198 +1 2 1 3
C 1.54669165 +1 106.9884037 +1 -39.2351620 +1 7 3 1
O 1.20576573 +1 121.5947887 +1 -156.0624501 +1 10 7 3
C 1.28018325 +1 121.6060094 +1 -95.0554822 +1 5 1 2
O 1.21267002 +1 126.8287349 +1 172.1159432 +1 12 5 1
H 1.10851817 +1 112.0990535 +1 159.8603877 +1 8 3 1
H 1.10854243 +1 112.1109471 +1 160.0114383 +1 9 2 1
C 1.29864672 +1 122.5239610 +1 -25.8880085 +1 4 1 2
O 1.20564349 +1 125.5717271 +1 -172.3721428 +1 16 4 1
C 1.28019287 +1 121.6856145 +1 -12.8919964 +1 6 1 2
O 1.21274569 +1 126.8288311 +1 172.5653789 +1 18 6 1
H 1.11737913 +1 109.0536871 +1 117.7815130 +1 8 3 14
H 1.11742699 +1 109.0665906 +1 117.7414476 +1 9 2 15
C 1.48893428 +1 107.3264923 +1 121.9775468 +1 2 1 9
C 1.48910970 +1 107.2400352 +1 121.9324263 +1 3 1 8
C 1.49025077 +1 105.3328667 +1 117.9481819 +1 2 1 22
O 1.29867320 +1 112.8063842 +1 178.6373647 +1 10 7 11
H 1.11491324 +1 110.2871953 +1 78.5840769 +1 22 2 1
H 1.10309267 +1 113.6287267 +1 120.3133367 +1 22 2 26
H 1.10297862 +1 113.6356378 +1 -161.3220400 +1 23 3 1
H 1.11501074 +1 110.2423409 +1 -120.3402576 +1 23 3 28
H 1.12158860 +1 110.3653743 +1 76.0929899 +1 24 2 1
H 1.10235717 +1 113.7325189 +1 121.2754176 +1 24 2 30
H 1.12159267 +1 110.3627550 +1 115.7077663 +1 7 3 10
H 1.10234263 +1 113.7190399 +1 121.2493636 +1 7 3 32