PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

indium(iii)(edta)(-) r   5432 Indium(III)(EDTA) (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  5422 Indium tri-hydroxideH3O3In
  5423 Indium tri-hydroxide (Geo)H3O3In
  5424 In(III)(H2O)6H12O6In
  5425 In(III)(H2O)6 (Geo)H12O6In
  5426 In(III)O6 (ACACIN) (Geo)C15H21O6In
  5427 In(III)O6 (ACACIN)C15H21O6In
  5428 In(III)(pc)3(3-)C18H12O6In
  5429 In(III)(pc)3(3-) (Geo)C18H12O6In
  5430 In(III)N2O6 (BPACIN) (Geo)C16H17N2O6In
  5431 In(III)N2O6 (BPACIN)C16H17N2O6In
  5432 Indium(III)(EDTA) (Geo) C10H12N2O8In
  5433 Indium(III)(EDTA)C10H12N2O8In
  5434 In(III)(Ox)3(3-)C6O12In
  5435 In(III)(Ox)3(3-) (Geo)C6O12In
  5436 Indium fluorideFIn
  5437 Indium fluoride (Geo)FIn
  5438 In(III)F2C2(-) (CUPRIO) (Geo)C2H6F2In
  5439 In(III)F2C2(-) (CUPRIO)C2H6F2In
  5440 Indium trifluorideF3In
  5441 Indium trifluoride (Geo)F3In
  5442 In(III)F6(3-) (LORCIE) (Geo)F6In


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