PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
gallium (iii) edta r
3804 Gallium (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
Gallium (III) EDTA
<Ga-N> <><> <Ga-O> GR=PW91D
Ga 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.20782500 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.14214894 +1 81.2944333 +1 0.0000000 +0 1 2 0
O 1.95826800 +1 79.8473908 +1 168.5370209 +1 1 2 3
O 1.96272895 +1 85.8010455 +1 -87.6503265 +1 1 2 4
O 1.95953795 +1 79.0610020 +1 -168.8490526 +1 1 2 5
C 1.48662915 +1 103.1226718 +1 -135.3940266 +1 3 1 2
C 1.49353026 +1 109.6691524 +1 120.6360513 +1 3 1 7
C 1.48924142 +1 108.2291668 +1 -13.9612144 +1 2 1 3
C 1.55906932 +1 107.1662216 +1 -36.9417261 +1 7 3 1
O 1.21244668 +1 118.6258400 +1 -153.8129439 +1 10 7 3
C 1.28064709 +1 119.7676433 +1 -88.0727745 +1 5 1 2
O 1.21593335 +1 125.2239289 +1 169.9537218 +1 12 5 1
H 1.10698190 +1 112.2804169 +1 162.2123537 +1 8 3 1
H 1.10728961 +1 112.5586816 +1 160.8117998 +1 9 2 1
C 1.29130745 +1 116.3701072 +1 -22.3357662 +1 4 1 2
O 1.21418253 +1 123.9609648 +1 -176.3960968 +1 16 4 1
C 1.28123489 +1 121.1252197 +1 -5.9356428 +1 6 1 2
O 1.21662190 +1 124.7842718 +1 169.5836567 +1 18 6 1
H 1.11548319 +1 109.3247634 +1 118.2678328 +1 8 3 14
H 1.11518161 +1 109.4130665 +1 118.5252997 +1 9 2 15
C 1.48367727 +1 108.0430445 +1 121.3012352 +1 2 1 9
C 1.48765248 +1 108.4372782 +1 121.6623664 +1 3 1 8
C 1.48182940 +1 102.8894375 +1 118.0367412 +1 2 1 22
O 1.29444686 +1 117.2925536 +1 178.5916951 +1 10 7 11
H 1.11309226 +1 111.2060139 +1 89.8011235 +1 22 2 1
H 1.10341196 +1 113.7375571 +1 120.4923995 +1 22 2 26
H 1.10294579 +1 113.6360642 +1 -150.2251967 +1 23 3 1
H 1.11257106 +1 111.2757811 +1 -120.4493736 +1 23 3 28
H 1.11520290 +1 111.1179953 +1 77.9840313 +1 24 2 1
H 1.10262745 +1 113.8584122 +1 121.7323738 +1 24 2 30
H 1.11566000 +1 111.0641594 +1 116.1529229 +1 7 3 10
H 1.10217730 +1 113.7813174 +1 121.6093551 +1 7 3 32