GENERAL INFO

Title: /3a-pph3/3a-pph3-40-ts-t2-p1/3a-pph3-40-ts-t2-p1-orcasp 3a-pph3-40-ts-t2-p1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5164
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C46H41BO4P2Pd
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 C9 2.007356
Pd1 P28 2.397382
Pd1 O2 2.013564
O2 H3 0.977837
O4 H6 0.986570
O4 B7 1.382642
O5 B7 1.372532
O5 H26 0.975105
B7 O8 1.373991
O8 H27 0.973268
C9 C11 1.431945
C9 C10 1.392331
C10 C14 1.427430
C10 H21 1.099918
C11 C12 1.389160
C11 H19 1.101267
C12 H20 1.102291
C12 C13 1.425625
C13 C14 1.442739
C13 C18 1.426032
C14 C15 1.426166
C15 C16 1.387047
C15 H24 1.101577
C16 H25 1.100879
C16 C17 1.422298
C17 C18 1.387896
C17 H22 1.100737
C18 H23 1.101712
P28 C40 1.848971
P28 C29 1.844217
P28 C51 1.838054
C29 C30 1.411462
C29 C38 1.409539
C30 C32 1.403460
C30 H31 1.105127
C32 C34 1.404096
C32 H33 1.100906
C34 C36 1.404694
C34 H35 1.100903
C36 C38 1.402980
C36 H37 1.100922
C38 H39 1.100556
C40 C41 1.410165
C40 C49 1.410964
C41 H42 1.105323
C41 C43 1.404892
C43 C45 1.403134
C43 H44 1.101255
C45 C47 1.405323
C45 H46 1.100924
C47 H48 1.100862
C47 C49 1.401806
C49 H50 1.100661
C51 C52 1.412457
C51 C60 1.412121
C52 H53 1.100304
C52 C54 1.401232
C54 H55 1.099717
C54 C56 1.403000
C56 C58 1.403564
C56 H57 1.100223
C58 H59 1.100793
C58 C60 1.402762
C60 H61 1.099559
P62 C85 1.840762
P62 C74 1.851242
P62 C63 1.852374
C63 C72 1.414003
C63 C64 1.410106
C64 C66 1.403651
C64 H65 1.099853
C66 H67 1.101073
C66 C68 1.403684
C68 C70 1.403786
C68 H69 1.100705
C70 H71 1.100644
C70 C72 1.402145
C72 H73 1.102187
C74 C75 1.410455
C74 C83 1.412252
C75 C77 1.403163
C75 H76 1.098538
C77 H78 1.101168
C77 C79 1.403602
C79 H80 1.100637
C79 C81 1.403067
C81 C83 1.402145
C81 H82 1.100509
C83 H84 1.098955
C85 C86 1.411017
C85 C94 1.408244
C86 C88 1.402789
C86 H87 1.100493
C88 H89 1.100864
C88 C90 1.405637
C90 H91 1.100867
C90 C92 1.403484
C92 C94 1.402665
C92 H93 1.100711
C94 H95 1.101418

Solvation input

CPCM Dielectric -0.02348721Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
B 1.9200
C 1.8500
P 2.1200

Total SCF energy

Value Units
Total Energy -2906.80691142 Eh
Nuclear Repulsion 8505.83119482 Eh
Electronic Energy -11412.63810623 Eh
One Electron Energy -20980.55896706 Eh
Two Electron Energy 9567.92086082 Eh
Potential Energy -5724.73829520 Eh
Kinetic Energy 2817.93138378 Eh
Virial Ratio 2.03153928
MP2 Energy -2911.0219193 Eh
Dispersion correction -0.104814448 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.15140 -8.19488 -1.04348
y 97.49908 -95.51303 1.98606
z -18.89338 17.59612 -1.29726
μ [Debye] 6.58721

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2906.80691142 Eh
CPCM Dielectric -0.02348721 Eh
Nuclear Repulsion 8505.83119482 Eh
MP2 Energy -2911.0219193 Eh
Dispersion correction -0.104814448 Eh

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