PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
fe_2h2o_br_oxyr
4220 Diaqua-bromo-(oxydiacetato-O,O',O )-iron(III) (Geo)
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REF: A. K. Powell, J. M. Charnock, A. C. Flood, C. D. Garner, M. J. Ware, W. Clegg, J. Chem. Soc., Dalton Trans, 203 (1992).
SHIFT=10 PULAY UHF SEXTET PM7
Diaqua-bromo-(oxydiacetato-O,O',O")-iron(III)
<Fe-Br> <Fe-O> <Br-Fe-O> GR=PCFG92
Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Br 2.37000000 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.99800000 +1 105.6000000 +1 0.0000000 +0 1 2 0
O 2.26783026 +1 74.6942440 +1 -137.6737855 +1 1 3 2
O 2.20738950 +1 72.1293149 +1 68.9851486 +1 1 2 3
O 2.13550717 +1 84.4657775 +1 -72.3873420 +1 1 2 3
O 1.89761515 +1 142.4227853 +1 -136.4918194 +1 1 2 3
C 1.30286423 +1 123.3188951 +1 144.4486579 +1 3 1 2
O 1.20319661 +1 124.2951525 +1 -170.1499029 +1 8 3 1
C 1.43728305 +1 109.7145479 +1 -23.8273334 +1 4 1 3
C 1.42685223 +1 105.6487970 +1 -145.7607422 +1 4 1 3
O 2.21936288 +1 64.0822549 +1 160.0423151 +1 7 11 4
C 1.19511889 +1 30.7670041 +1 -25.6812446 +1 12 11 4
H 0.99600417 +1 109.5428791 +1 97.8600812 +1 6 1 2
H 0.99067115 +1 109.7553150 +1 -147.5180969 +1 6 1 2
H 1.10491922 +1 106.6226422 +1 153.9690085 +1 10 4 1
H 1.10577963 +1 111.9382216 +1 -85.7861553 +1 10 4 1
H 0.97868131 +1 116.3185560 +1 161.6719019 +1 5 1 2
H 0.98997364 +1 110.3006478 +1 -79.5741131 +1 5 1 2
H 1.10350630 +1 111.4940252 +1 163.0394147 +1 11 4 1
H 1.10854990 +1 104.0417480 +1 -80.0463813 +1 11 4 1