GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-31-xb 3n-tbuxphos-31-xb-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/867
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C39H53OPPd
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Pd1 C30 2.302836
Pd1 C4 2.029424
Pd1 C57 2.380103
Pd1 P21 2.402077
Pd1 O2 2.011346
O2 H3 0.977668
C4 C6 1.427310
C4 C5 1.391730
C5 C9 1.428335
C5 H16 1.101893
C6 C7 1.389344
C6 H14 1.099659
C7 H15 1.102505
C7 C8 1.424917
C8 C9 1.443672
C8 C13 1.425655
C9 C10 1.427005
C10 C11 1.387375
C10 H19 1.101781
C11 H20 1.100908
C11 C12 1.422031
C12 C13 1.387542
C12 H17 1.100704
C13 H18 1.101760
P21 C68 1.921229
P21 C81 1.926716
P21 C22 1.840646
C22 C29 1.419451
C22 C23 1.412812
C23 C24 1.400348
C23 H94 1.098608
C24 H25 1.100440
C24 C26 1.403660
C26 C27 1.400041
C26 H28 1.100590
C27 C29 1.414028
C27 H95 1.100584
C29 C30 1.516412
C30 C57 1.451523
C30 C31 1.451634
C31 C42 1.394690
C31 C32 1.527094
C32 C38 1.539408
C32 C33 1.538110
C32 H37 1.109441
C33 H34 1.109174
C33 H35 1.106100
C33 H36 1.109267
C38 H41 1.107109
C38 H39 1.109474
C38 H40 1.109404
C42 C44 1.415339
C42 H43 1.099112
C44 C45 1.524550
C44 C55 1.391260
C45 H50 1.113109
C45 C46 1.531336
C45 C51 1.540803
C46 H48 1.110464
C46 H49 1.108197
C46 H47 1.107392
C51 H52 1.110186
C51 H53 1.109341
C51 H54 1.108218
C55 H56 1.100949
C55 C57 1.424643
C57 C58 1.528032
C58 C64 1.539345
C58 C60 1.534506
C58 H59 1.105585
C60 H62 1.109444
C60 H61 1.109497
C60 H63 1.109146
C64 H65 1.108152
C64 H66 1.109518
C64 H67 1.109520
C68 C77 1.539325
C68 C73 1.535940
C68 C69 1.537279
C69 H70 1.110817
C69 H72 1.106530
C69 H71 1.107976
C73 H76 1.104692
C73 H74 1.111317
C73 H75 1.107728
C77 H79 1.110531
C77 H78 1.111114
C77 H80 1.107185
C81 C86 1.537244
C81 C90 1.538428
C81 C82 1.542636
C82 H85 1.104660
C82 H84 1.106910
C82 H83 1.111029
C86 H89 1.107424
C86 H88 1.105400
C86 H87 1.111356
C90 H91 1.110547
C90 H92 1.103870
C90 H93 1.107520

Solvation input

CPCM Dielectric -0.01649743Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
C 1.8500
P 2.1200

Total SCF energy

Value Units
Total Energy -2056.71049447 Eh
Nuclear Repulsion 6227.21530019 Eh
Electronic Energy -8283.92579466 Eh
One Electron Energy -15261.10979485 Eh
Two Electron Energy 6977.18400019 Eh
Potential Energy -4026.47452271 Eh
Kinetic Energy 1969.76402824 Eh
Virial Ratio 2.04414055
MP2 Energy -2060.18273854 Eh
Dispersion correction -0.094008913 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.29008 -7.04923 -1.75915
y 69.05331 -66.67842 2.37489
z -10.78990 9.56948 -1.22042
μ [Debye] 8.12745

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2056.71049447 Eh
CPCM Dielectric -0.01649743 Eh
Nuclear Repulsion 6227.21530019 Eh
MP2 Energy -2060.18273854 Eh
Dispersion correction -0.094008913 Eh

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