Accuracy

Cu(II)N4O2 (COPDEN)   3646 Cu(II)N4O2 (COPDEN)

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

    

    #  Species Formula
  3636 Cu(II)N4(2+) (BUKPOM) (Geo)C4H12N8O4Cu
  3637 Cu(III)N4(-) (BIPLUH) (Geo)C8H12N8O4Cu
  3638 Cu(III)N4(-) (BIPLUH)C8H12N8O4Cu
  3639 Cu(II)(H2O)6H12O6Cu
  3640 Cu(II)(H2O)6 (Geo)H12O6Cu
  3641 Copper(ii) nitrate (Geo)N2O6Cu
  3642 Cu(II)O4N2 (ABCOPD) (Geo)C8H20N2O6Cu
  3643 Cu(II)O4N2 (AZNICU) (Geo)C6H14N4O6Cu
  3644 Cu(II)O4N2 (AZNICU)C6H14N4O6Cu
  3645 Cu(II)N4O2 (COPDEN) (Geo)C4H16N6O6Cu
  3646 Cu(II)N4O2 (COPDEN) C4H16N6O6Cu
  3647 Cu(II)O4(2-) (CACLIB) (Geo)C4O8Cu
  3648 Cu(II)O4(2-) (CACLIB)C4O8Cu
  3649 Copper fluorideFCu
  3650 Copper(I) fluorideFCu
  3651 Copper(I) fluoride (Geo)FCu
  3652 Copper(III) oxide fluorideOFCu
  3653 Copper(III) oxide fluoride (Geo)OFCu
  3654 Copper difluorideF2Cu
  3655 Copper(II) difluoride, dihydrate (Geo)H4O2F2Cu
  3656 Copper(II) trifluoride, anionF3Cu


ΔHf: -108.8 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.
  
 UHF PM7
Cu(II)N4O2 (COPDEN)
 H=-108.8 HR=PW91D
 Cu     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.07012866 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.10471087 +1   86.2120618 +1    0.0000000 +0     1     2     0
  O     2.44461954 +1   75.8214986 +1   84.6726622 +1     1     2     3
  O     2.15770133 +1  154.2670772 +1 -137.1372552 +1     4     1     2
  O     2.16653956 +1   59.6054633 +1    3.7628929 +1     5     4     1
  N     2.10280011 +1   85.2932250 +1  177.8523465 +1     1     4     2
  N     2.06439668 +1   90.6776006 +1  158.8719826 +1     1     2     3
  O     2.17996528 +1   95.1270177 +1   94.0200056 +1     1     2     8
  C     1.49140992 +1  102.9199600 +1 -179.8053457 +1     7     1     3
  C     1.49091661 +1  106.5378081 +1 -152.5310393 +1     8     1     2
  N     1.27802326 +1  119.8012150 +1  -43.5505940 +1     9     1     2
  O     1.21273748 +1  120.2120479 +1  178.3149513 +1    12     9     1
  O     1.24965110 +1  116.5675304 +1 -179.9921622 +1    12     9    13
  H     2.17503414 +1  132.3081141 +1    1.7106476 +1     2     1     3
  H     1.78673162 +1   63.9666395 +1  -61.4238632 +1    15     2     1
  H     2.12372355 +1   94.5050610 +1  -48.2986370 +1     3     1     2
  H     1.78341096 +1   67.0550379 +1  142.9231280 +1    17     3     1
  H     1.02420742 +1  109.1697060 +1  109.7460999 +1     2     1    15
  H     1.02156635 +1  112.5204495 +1  118.1886409 +1     2     1    19
  H     1.01475508 +1  120.0465431 +1  -94.9387687 +1     3     1    17
  H     1.03526965 +1  103.9918613 +1 -119.3827206 +1     3     1    21
  H     1.01454642 +1  120.0800009 +1  123.3864652 +1     7     1    10
  H     1.03473883 +1  104.3932527 +1  119.8713914 +1     7     1    23
  H     1.02520757 +1  108.7621284 +1 -121.6984728 +1     8     1    11
  H     1.02196910 +1  112.6747688 +1 -118.3394549 +1     8     1    25
  H     1.11561145 +1  108.2570627 +1   73.5583047 +1    10     7     1
  H     1.10858371 +1  112.9008510 +1  117.8341066 +1    10     7    27
  H     1.10768795 +1  112.7957452 +1 -159.2179672 +1    11     8     1
  H     1.11846626 +1  108.1810910 +1 -117.7033540 +1    11     8    29
  C     1.10752932 +1   39.1610222 +1   35.8804064 +1    15     2    16
  C     1.11459635 +1   41.8129630 +1  -33.3846612 +1    17     3    18
  N     1.21596688 +1   30.3328516 +1   -0.3710461 +1     5     4     6