Accuracy

Co(III)N4O2(plus) (NITNCO)   3473 Co(III)N4O2(+) (NITNCO)

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  3463 Co(III)N6(+) (NIXGEG)C6H18N6O4Co
  3464 Co(CO)5 cationC5O5Co
  3465 Co(CO)5 cation (Geo)C5O5Co
  3466 Co(III)N4CO (AMGXCO01) (Geo)C9H19N4O5Co
  3467 Co(III)N4CO (AMGXCO01)C9H19N4O5Co
  3468 Co(II)(H2O)6(2+) (NAZVOZ) (Geo)H12O6Co
  3469 Co(II)(H2O)6H12O6Co
  3470 Co(II)(H2O)6 (Geo)H12O6Co
  3471 Co(II)(Acac)3(-) (IKEYAY) (Geo)C15H21O6Co
  3472 Co(III)N4O2(+) (NITNCO) (Geo)C6H20N6O6Co
  3473 Co(III)N4O2(+) (NITNCO) C6H20N6O6Co
  3474 Co(III)(ox)3C6O12Co
  3475 Co(iii)(ox)3 (Geo)C6O12Co
  3476 Cobalt(I) fluoride (Geo)FCo
  3477 Cobalt(III) oxide fluorideOFCo
  3478 CoF2F2Co
  3479 Cobalt trifluorideF3Co
  3480 Co(CO)3Si (FUZMAO) (Geo)C4O4F3SiCo
  3481 Co(II)S4 (TACACO10) (Geo)C10H14S4Co
  3482 Co(II)S4 (TACACO10)C10H14S4Co
  3483 Co(III)S6 (MEDTCO10) (Geo)C9H21S6Co


ΔHf: -39.2 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 UHF PM7
Co(III)N4O2(+) (NITNCO)
 H=-39.2 HR=PW91D
 Co     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.04133437 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.05060953 +1   88.1648244 +1    0.0000000 +0     1     2     0
  O     1.94523412 +1   83.0850717 +1  102.0393845 +1     1     2     3
  O     2.15279556 +1   84.8314918 +1 -133.5711184 +1     4     1     2
  O     2.17309875 +1  145.4502651 +1   -0.2833780 +1     4     1     5
  N     2.04090561 +1   97.1862139 +1  179.8902700 +1     1     4     2
  N     2.05047117 +1   91.8394385 +1   78.1905802 +1     1     2     4
  O     1.94368304 +1   96.6603217 +1  101.6751730 +1     1     2     8
  C     1.50953908 +1  117.0368889 +1  124.6268028 +1     7     1     4
  C     1.51236570 +1  121.2832392 +1  137.7173429 +1     8     1     2
  N     1.32761983 +1  117.2850794 +1  -47.1149193 +1     9     1     2
  C     1.52944099 +1  110.0493689 +1  -67.8391789 +1    10     7     1
  O     1.23817116 +1  114.1724136 +1    1.5119173 +1    12     9     1
  O     1.19772393 +1  118.4451099 +1  179.1285891 +1    12     9    14
  H     2.12517664 +1   97.6143840 +1  -70.2840886 +1     2     1     3
  H     1.79824911 +1   66.2908131 +1  168.4431776 +1    16     2     1
  H     2.42969559 +1   75.2838935 +1 -105.5912656 +1    17    16     2
  H     1.76256719 +1   75.3116776 +1  104.3758429 +1    18    17    16
  H     2.13023456 +1  105.4482305 +1   70.1998770 +1     3     1     2
  H     1.79263541 +1   66.1019252 +1 -162.0910971 +1    20     3     1
  H     1.02647058 +1  106.6087453 +1  -98.5562471 +1     2     1    16
  H     1.02874366 +1  104.7745785 +1 -112.9343075 +1     2     1    22
  H     1.02813096 +1  104.6647131 +1   94.5190622 +1     3     1    20
  H     1.03261309 +1  102.7420383 +1  113.2126547 +1     3     1    24
  H     1.02853477 +1  105.0884678 +1 -124.3750693 +1     7     1    10
  H     1.02651013 +1  106.6267247 +1 -113.0681376 +1     7     1    26
  H     1.03236055 +1  102.8700360 +1  124.3384605 +1     8     1    11
  H     1.02822796 +1  104.6372341 +1  113.4526508 +1     8     1    28
  H     1.11439667 +1  110.0223467 +1 -122.2086770 +1    10     7    13
  H     1.11781189 +1  107.2315076 +1 -116.3739703 +1    10     7    30
  H     1.11528886 +1  109.5184733 +1  179.0288384 +1    11     8     1
  H     1.11633866 +1  107.3479843 +1  115.9076983 +1    11     8    32
  H     1.10955362 +1  111.0515260 +1  -51.5776989 +1    13    10     7
  H     1.11542950 +1  109.3179974 +1 -115.0868504 +1    13    10    34
  C     1.11427065 +1   36.4313292 +1   64.6713458 +1    17    16    18
  C     1.11530821 +1   64.2728880 +1  -38.3674370 +1    18    17    19
  C     1.11520841 +1   36.5965579 +1   41.0288735 +1    21    20     3
  N     1.19790994 +1   32.3851932 +1    0.7091685 +1     6     4     1