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

aluminum (iii) edta   1831 Aluminum (III) EDTA

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  1821 Aluminum dioxideO2Al
  1822 Aluminum dioxide, anionO2Al
  1823 Aluminum oxide hydroxideHO2Al
  1824 Al(III)C3O(-) (AACMAL) (Geo)C5H12O2Al
  1825 Al(III)C3O(-) (AACMAL)C5H12O2Al
  1826 Al(III)(H2O)4(OH)2H10O6Al
  1827 Al(III)(H2O)4(OH)2 (Geo)H10O6Al
  1828 Al(III)(H2O)6H12O6Al
  1829 Al(III)(H2O)6 (Geo)H12O6Al
  1830 Aluminum (III) EDTA (Geo)C10H12N2O8Al
  1831 Aluminum (III) EDTA C10H12N2O8Al
  1832 Aluminum trisoxalate (Geo)C6O12Al
  1833 Aluminum trisoxalateC6O12Al
  1834 Aluminum trisoxalato H1HC6O12Al
  1835 Aluminum trisoxalato H1 (Geo)HC6O12Al
  1836 Aluminum trisoxalato H2C6H2O12Al
  1837 Aluminum trisoxalato H2 (Geo)C6H2O12Al
  1838 Aluminum trisoxalato H3C6H3O12Al
  1839 Aluminum trisoxalato H3 (Geo)C6H3O12Al
  1840 Aluminum fluoride, cationFAl
  1841 Aluminum fluoride (Geo)FAl


ΔHf: -509.8 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 PM7
Aluminum (III) EDTA
 H=-509.8 HR=PW91D
 Al     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.19125819 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.19183323 +1   80.4797349 +1    0.0000000 +0     1     2     0
  O     1.92101377 +1   80.3189028 +1  169.8624899 +1     1     2     3
  O     1.95536765 +1   87.4606055 +1  -89.2007601 +1     1     2     4
  O     1.95687122 +1   80.3054920 +1 -169.6579643 +1     1     2     5
  C     1.49130192 +1  103.4628743 +1 -135.8548121 +1     3     1     2
  C     1.49924413 +1  109.8635679 +1  121.8612754 +1     3     1     7
  C     1.49923457 +1  109.7889546 +1  -14.2907571 +1     2     1     3
  C     1.57660570 +1  106.9931116 +1  -34.9058427 +1     7     3     1
  O     1.21388339 +1  117.5460864 +1 -158.0518928 +1    10     7     3
  C     1.28150665 +1  120.4110363 +1  -86.6273367 +1     5     1     2
  O     1.21694630 +1  124.7860327 +1  170.9824077 +1    12     5     1
  H     1.10698125 +1  111.9772867 +1  160.5900552 +1     8     3     1
  H     1.10694628 +1  111.9904392 +1  160.9197095 +1     9     2     1
  C     1.28938423 +1  117.0282755 +1  -25.6178660 +1     4     1     2
  O     1.21389488 +1  124.9427838 +1 -171.6725822 +1    16     4     1
  C     1.28138796 +1  120.4631288 +1   -5.1630312 +1     6     1     2
  O     1.21704800 +1  124.8441578 +1  169.9893263 +1    18     6     1
  H     1.11521523 +1  109.6159366 +1  118.2095460 +1     8     3    14
  H     1.11529944 +1  109.5840106 +1  118.1348850 +1     9     2    15
  C     1.49471989 +1  107.9327433 +1  120.7405026 +1     2     1     9
  C     1.49498687 +1  107.8261819 +1  120.7066686 +1     3     1     8
  C     1.49132927 +1  103.3954819 +1  117.5017312 +1     2     1    22
  O     1.28946116 +1  117.4386373 +1  177.5638607 +1    10     7    11
  H     1.11247695 +1  111.5624833 +1   92.7955645 +1    22     2     1
  H     1.10293406 +1  113.1617215 +1  120.4479269 +1    22     2    26
  H     1.10302592 +1  113.1414704 +1 -146.6032421 +1    23     3     1
  H     1.11252775 +1  111.5352973 +1 -120.5188493 +1    23     3    28
  H     1.11357125 +1  111.5446606 +1   81.2218482 +1    24     2     1
  H     1.10117000 +1  113.5010177 +1  122.1031879 +1    24     2    30
  H     1.11343744 +1  111.5359880 +1  116.2598134 +1     7     3    10
  H     1.10111718 +1  113.5142953 +1  122.1045191 +1     7     3    32