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

fe_2h2o_py_car   3382 Diaqua-bis(pyrazine-carboxylato)-iron(II) (Geo)

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    #  Species Formula
  3372 Fe(II)(H2O)4(OH)2 (Geo)H10O6Fe
  3373 Fe(II)(H2O)5.OH (Geo)H11O6Fe
  3374 Fe(III)(H2O)6 (Geo)H12O6Fe
  3375 Fe(III)(Water)6 2TgH12O6Fe
  3376 Fe(II)(H2O)6, 2+ion (Geo)H12O6Fe
  3377 Fe(CO)3C2 (FCPENO) (Geo)C8H2O6Fe
  3378 Fe(CO)3C2 (FCPENO)C8H2O6Fe
  3379 Bis(acetylacetonateo) diaqua iron(III) (Geo)C10H18O6Fe
  3380 Fe(II)(Acac)3 anionC15H21O6Fe
  3381 Diaqua-bis(a-pyridinecarboxylato)-iron(ii) (TUBWES) (Geo)C12H12N2O6Fe
  3382 Diaqua-bis(pyrazine-carboxylato)-iron(II) (Geo) C10H10N4O6Fe
  3383 Iron(III) EDTA (Geo)C10H12N2O8Fe
  3384 Iron(III) EDTAC10H12N2O8Fe
  3385 Aqua-(ethylenediaminetriacetatoacetic_acid-N,N',O,O',O'')-iron(iii) (EDTAFE10) (Geo)C10H15N2O9Fe
  3386 Fe(III)(Ox)3C6O12Fe
  3387 Fe(III)(Ox)3 (Geo)C6O12Fe
  3388 H3Fe(III)(Ox)3C6H3O12Fe
  3389 H3Fe(III)(Ox)3 (Geo)C6H3O12Fe
  3390 FeFFFe
  3391 Iron(I) fluoride (Geo)FFe
  3392 Iron(I) fluorideFFe


REF: C. L. Klein, C. J. O'Connor, R. J. Majeste, and L. M. Trefonas, J. Chem. Soc., Dalton Trans., 2419 (1982).
  
 SHIFT=10 UHF PM7
Diaqua-bis(pyrazine-carboxylato)-iron(II)
 <Fe-O> <Fe-N> <O-Fe-N> <> <> <> <> <> <> <Fe-OH2> GR=KOMT1982 GWT=0.3333
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.10800000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.12400000 +1   78.1000000 +1    0.0000000 +0     1     2     0
  O     2.16168874 +1  107.6251043 +1  -91.4266579 +1     1     2     3
  N     1.92624226 +1   99.3433011 +1 -179.8956746 +1     1     2     3
  O     2.14200000 +1   70.7975276 +1   87.1916436 +1     1     2     3
  O     3.97970355 +1  119.8378955 +1 -176.9070991 +1     1     3     2
  C     1.35169921 +1  113.2142235 +1   -4.7831608 +1     3     1     2
  C     1.40223030 +1  120.5565591 +1  179.4792788 +1     8     3     1
  N     1.34750313 +1  120.6168481 +1   -0.5390665 +1     9     8     3
  C     1.34370458 +1  118.4177886 +1   -0.3542402 +1    10     9     8
  C     1.41091088 +1  121.6800453 +1    0.6606459 +1    11    10     9
  C     1.28637352 +1  117.2845133 +1    8.4048547 +1     2     1     3
  N     2.79431932 +1   84.6896814 +1 -179.7221039 +1     5     7     1
  C     1.36749389 +1  114.4433017 +1 -176.2385646 +1     5     1     2
  C     1.35351688 +1  127.4458709 +1    4.1933895 +1     5     1     2
  C     1.35049010 +1   59.4581792 +1    0.7075455 +1    14     5     7
  C     1.40891583 +1  119.6829855 +1 -179.8801603 +1    16     5     1
  C     1.20273489 +1   44.1244552 +1   -0.3628290 +1     7    18    16
  O     1.30650146 +1  125.5252951 +1 -176.6705123 +1    19     7    18
  O     1.20594559 +1  126.6854180 +1  172.7500044 +1    13     2     1
  H     1.10169336 +1  121.7923225 +1  179.5506844 +1     9     8     3
  H     1.09750893 +1  116.6500823 +1 -179.3033245 +1    11    10     9
  H     1.10143787 +1  123.5578160 +1 -179.3982788 +1    12    11    10
  H     0.97382363 +1  112.4559981 +1  126.7820242 +1     6     1     2
  H     0.99863476 +1  106.1948906 +1   12.4383688 +1     6     1     2
  H     0.97425249 +1  111.2043980 +1   50.3579259 +1     4     1     2
  H     0.99421220 +1  106.5264214 +1  164.3004501 +1     4     1     2
  H     1.10307015 +1  117.0878789 +1    1.1809324 +1    16     5     1
  H     1.10114856 +1  117.3609033 +1  179.9331396 +1    17    14     5
  H     1.09845858 +1  121.3573522 +1 -179.7831936 +1    18    16     5