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

Cu(II)2N2O2Cl2S2 (BICTAI)   3695 Cu(II)2N2O2Cl2S2 (BICTAI)

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    #  Species Formula
  3685 Copper(II) trichloride, anionCl3Cu
  3686 Copper(II) trichloride, anion (Geo)Cl3Cu
  3687 Cu(II)Cl4(2-) (AGAWIO) (Geo)Cl4Cu
  3688 Cu(II)Cl4(2-) (AGAWIO)Cl4Cu
  3689 Copper(II) tetrachloride, dianion (Geo)Cl4Cu
  3690 Copper dimerCu2
  3691 Cu-Cu (Geo)Cu2
  3692 Cu(II)2O10 (ACURCU02) (Geo)C10H20N4O10Cu2
  3693 Cu(II)2O10 (ACURCU02)C10H20N4O10Cu2
  3694 Cu(II)2N2O2Cl2S2 (BICTAI) (Geo)C12H28N2O2S2Cl2Cu2
  3695 Cu(II)2N2O2Cl2S2 (BICTAI) C12H28N2O2S2Cl2Cu2
  3696 Cu(II)2Cl6(2-) (BPYCCU) (Geo)Cl6Cu2
  3697 Cu(II)2Cl6(2-) (BPYCCU)Cl6Cu2
  3698 Copper(I) chloride, trimer (Geo)Cl3Cu3
  3699 Cu3Cl3Cl3Cu3
  3700 Cyclo-tri-mu-thioacetamide-tris(chloro-copper(i)) (Geo)C6H12N3S3Cl3Cu3
  3701 Cyclo-tri-mu-(trimethylphosphine_sulfide)-tris(chlorocopper(i)) (TMPSCU10). (Geo)C9H27P3S3Cl3Cu3
  3702 tetrakis((mu-3-Chloro)-trimethylamino-copper) (Geo)C12H36N4Cl4Cu4
  3703 Zinc, dicationZn
  3704 Zinc, cationZn
  3705 Zinc, atomZn


ΔHf: -133.8 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 OPT PULAY PM7
Cu(II)2N2O2Cl2S2 (BICTAI)
 H=-133.8 HR=PW91D
 Cu     0.00349137 +1  -0.07104884 +1  -0.09678501 +1
 Cl     2.26288379 +1  -0.38441844 +1   0.09972335 +1
  S    -0.26035783 +1   2.61915755 +1  -0.13006467 +1
  O    -1.38762869 +1   0.05150045 +1   0.98840625 +1
  N    -0.52777633 +1   0.16997616 +1  -2.10006275 +1
  C    -2.37795302 +1   0.96029238 +1   0.67855940 +1
  C    -1.84436339 +1   2.40214873 +1   0.73573824 +1
  C    -0.64172088 +1   2.67896193 +1  -1.91020231 +1
  C    -1.28008756 +1   1.40726688 +1  -2.46847979 +1
  C     0.74560393 +1   0.07957819 +1  -2.85912717 +1
  C    -1.38104261 +1  -1.01074772 +1  -2.41226840 +1
  O    -0.69103757 +1  -1.98371353 +1  -0.01884893 +1
 Cu    -2.08838848 +1  -1.85762709 +1   1.05645088 +1
  C     0.30330838 +1  -2.88545755 +1   0.29710210 +1
 Cl    -4.34051260 +1  -1.52557866 +1   0.81608788 +1
  S    -1.80983433 +1  -4.55463516 +1   1.10259805 +1
  N    -1.56257454 +1  -2.09651524 +1   3.06237731 +1
  C    -0.21925865 +1  -4.33201194 +1   0.24980518 +1
  C    -1.43532530 +1  -4.60562315 +1   2.88476861 +1
  C    -0.80180345 +1  -3.32777056 +1   3.43405521 +1
  C    -2.84289289 +1  -2.01836059 +1   3.81050722 +1
  C    -0.72166990 +1  -0.90916490 +1   3.38395486 +1
  H     1.42623172 +1   0.89888023 +1  -2.56559774 +1
  H     0.62512733 +1   0.11201250 +1  -3.95017022 +1
  H     1.26416321 +1  -0.86783868 +1  -2.60883654 +1
  H    -2.27878480 +1  -1.00534753 +1  -1.76401980 +1
  H    -1.71344379 +1  -1.06621339 +1  -3.45580970 +1
  H    -0.82371961 +1  -1.94391577 +1  -2.18419809 +1
  H    -3.37059454 +1  -1.07803141 +1   3.55268218 +1
  H    -3.51171111 +1  -2.84626748 +1   3.51543589 +1
  H    -2.73005433 +1  -2.04477236 +1   4.90208988 +1
  H    -1.29262928 +1   0.02000092 +1   3.17782573 +1
  H     0.16710198 +1  -0.89292320 +1   2.72346611 +1
  H    -0.37558294 +1  -0.86663541 +1   4.42357005 +1
  H    -3.17748517 +1   0.83642964 +1   1.44207741 +1
  H    -2.80259382 +1   0.70815904 +1  -0.31399878 +1
  H    -1.63602415 +1   2.67748676 +1   1.79108929 +1
  H    -2.61036890 +1   3.10967019 +1   0.38119083 +1
  H    -1.28987600 +1   3.54711077 +1  -2.13766639 +1
  H     0.32452131 +1   2.89510503 +1  -2.41361728 +1
  H    -1.37807166 +1   1.50566596 +1  -3.57426818 +1
  H    -2.32815142 +1   1.30935383 +1  -2.09213993 +1
  H     0.72619255 +1  -2.62377952 +1   1.28805402 +1
  H     1.10186182 +1  -2.76105665 +1  -0.46771111 +1
  H     0.54947709 +1  -5.02888358 +1   0.62077472 +1
  H    -0.41295715 +1  -4.62097337 +1  -0.80450999 +1
  H    -2.40158181 +1  -4.82238305 +1   3.38740264 +1
  H    -0.78501945 +1  -5.47038713 +1   3.11946089 +1
  H     0.24359096 +1  -3.22476887 +1   3.05095837 +1
  H    -0.69765810 +1  -3.41913707 +1   4.53970291 +1