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5122 Ru(CO)4(PEt3)

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  #           Species Formula
  5112 Ru(III)(Ox)3(3-) (DUKNOM) (Geo)C6O12Ru
  5113 Ru(III)(Ox)3(3-) (DUKNOM)C6O12Ru
  5114 Ruthenium(I) fluoride (Geo)FRu
  5115 Ruthenium(I) fluorideFRu
  5116 Ruthenium(IV) oxide difluoride (Geo)OF2Ru
  5117 Ruthenium(IV) oxide difluorideOF2Ru
  5118 Ruthenium(III) trifluoride (Geo)F3Ru
  5119 Ruthenium(III) trifluorideF3Ru
  5120 Ru(III)F6 2T2gF6Ru
  5121 Ru(Cp)(CO)CP (CIMXAX) (Geo)C20H27O2PRu
  5122 Ru(CO)4(PEt3) C10H15O4PRu
  5123 Ru(CO)4(PEt3) (Geo)C10H15O4PRu
  5124 Ru(0)P5 (DOWFIE) (Geo)C15H42P5Ru
  5125 Ruthenium(I) chloride (Geo)ClRu
  5126 Ruthenium(I) chlorideClRu
  5127 [Ru(NH3)5Cl]++ (Geo)H15N5ClRu
  5128 RuN4SCl(+) (LUNXOH) (Geo)H12N4O2SClRu
  5129 RuN4SCl(+) (LUNXOH)H12N4O2SClRu
  5130 Ru(IV)S6Cl (ETCCRU) (Geo)C15H30N3S6ClRu
  5131 Ru(IV)S6Cl (ETCCRU)C15H30N3S6ClRu
  5132 Ruthenium(IV) oxide dichloride (Geo)OCl2Ru



Dipole: 6.0 Debye,     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.
I.P.: 4.9 eV,     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.

  
 PULAY SHIFT=20
Ru(CO)4(PEt3)
 I=4.854 IR=PW91D D=6.045 DR=PW91D
 Ru         0.00000000 +0    0.0000000 +0    0.0000000 +0                      0.0000
  P         2.19805586 +1    0.0000000 +0    0.0000000 +0    1    0    0       0.0000
  C         1.98765236 +1   92.3552652 +1    0.0000000 +0    1    2    0       0.0000
  C         2.43184975 +1   96.4047549 +1   79.9807611 +1    1    2    3       0.0000
  C         1.96700798 +1   88.6416447 +1  106.3776210 +1    1    2    4       0.0000
  C         2.08216663 +1  177.7298829 +1   44.3852288 +1    1    2    5       0.0000
  O         1.14609057 +1  135.9246569 +1  177.8590859 +1    3    2    1       0.0000
  O         1.15194158 +1  107.7355898 +1 -115.4449735 +1    4    2    1       0.0000
  O         1.14708452 +1  132.7018132 +1 -177.4443680 +1    5    2    1       0.0000
  O         1.14331001 +1  179.1482127 +1  124.3971787 +1    6    2    5       0.0000
  C         1.90693416 +1  111.5797894 +1  121.7317648 +1    2    1    3       0.0000
  C         1.90804056 +1  117.2355487 +1 -117.9868006 +1    2    1   11       0.0000
  C         1.90532861 +1  117.3442530 +1 -123.2921553 +1    2    1   12       0.0000
  H         1.10580350 +1  110.7072682 +1 -168.0701714 +1   11    2    1       0.0000
  H         1.10831107 +1  109.1751100 +1 -115.9503451 +1   11    2   14       0.0000
  C         1.51918911 +1  109.4426472 +1 -121.3953987 +1   11    2   15       0.0000
  H         1.10822131 +1  109.7133410 +1  164.0641482 +1   12    2    1       0.0000
  H         1.10967856 +1  108.5960207 +1 -114.6662224 +1   12    2   17       0.0000
  C         1.51795102 +1  111.9348585 +1 -122.6802000 +1   12    2   18       0.0000
  H         1.10674806 +1  109.9984593 +1 -164.0766848 +1   13    2    1       0.0000
  H         1.11057315 +1  108.7087821 +1 -115.4921592 +1   13    2   20       0.0000
  C         1.51733078 +1  111.4035213 +1 -121.1525131 +1   13    2   21       0.0000
  H         1.10011230 +1  110.6496916 +1  166.8586911 +1   16   11    2       0.0000
  H         1.10872083 +1  113.4025942 +1 -119.0873306 +1   16   11   23       0.0000
  H         1.09856996 +1  112.7672811 +1 -121.9762565 +1   16   11   24       0.0000
  H         1.10184468 +1  110.2701582 +1  170.8619436 +1   19   12    2       0.0000
  H         1.09998423 +1  113.7620731 +1 -118.9241798 +1   19   12   26       0.0000
  H         1.09909289 +1  112.9451572 +1 -122.8347882 +1   19   12   27       0.0000
  H         1.10200551 +1  110.2826803 +1  177.5022884 +1   22   13    2       0.0000
  H         1.10633878 +1  112.5529993 +1 -117.1518265 +1   22   13   29       0.0000
  H         1.09720109 +1  113.7601653 +1 -124.1084167 +1   22   13   30       0.0000