GENERAL INFO

Title: /3a-pph3/3a-pph3-41-p1-boh3/3a-pph3-41-p1-boh3-orcasp 3a-pph3-41-p1-boh3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5162
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 P62 2.263457
Pd1 C9 2.024770
Pd1 O2 2.075892
Pd1 P28 2.406875
O2 H3 0.978450
O4 B7 1.402923
O4 H6 0.974208
O5 H26 1.029592
O5 B7 1.346138
B7 O8 1.390808
O8 H27 0.973940
C9 C10 1.389602
C9 C11 1.427324
C10 C14 1.423568
C10 H21 1.099597
C11 H19 1.102041
C11 C12 1.391187
C12 H20 1.102388
C12 C13 1.425247
C13 C14 1.442680
C13 C18 1.426587
C14 C15 1.426672
C15 C16 1.386495
C15 H24 1.101721
C16 H25 1.101011
C16 C17 1.423306
C17 H22 1.100860
C17 C18 1.387463
C18 H23 1.101886
P28 C40 1.847440
P28 C29 1.835268
P28 C51 1.842449
C29 C30 1.408955
C29 C38 1.408155
C30 H31 1.100640
C30 C32 1.402288
C32 C34 1.403808
C32 H33 1.100375
C34 C36 1.404439
C34 H35 1.100823
C36 C38 1.402828
C36 H37 1.100824
C38 H39 1.100384
C40 C41 1.414050
C40 C49 1.408417
C41 C43 1.401561
C41 H42 1.104518
C43 C45 1.405853
C43 H44 1.100882
C45 C47 1.403307
C45 H46 1.100876
C47 H48 1.100922
C47 C49 1.405151
C49 H50 1.099707
C51 C60 1.409076
C51 C52 1.412054
C52 H53 1.100332
C52 C54 1.400460
C54 H55 1.100225
C54 C56 1.404664
C56 H57 1.100629
C56 C58 1.402376
C58 C60 1.403905
C58 H59 1.100786
C60 H61 1.099605
P62 C85 1.842045
P62 C74 1.841605
P62 C63 1.845064
C63 C64 1.408265
C63 C72 1.409597
C64 H65 1.099432
C64 C66 1.401929
C66 C68 1.404418
C66 H67 1.100762
C68 C70 1.403048
C68 H69 1.100595
C70 H71 1.100343
C70 C72 1.402928
C72 H73 1.102289
C74 C75 1.408644
C74 C83 1.410493
C75 C77 1.403367
C75 H76 1.100441
C77 H78 1.100653
C77 C79 1.402774
C79 H80 1.100191
C79 C81 1.403981
C81 H82 1.100086
C81 C83 1.400887
C83 H84 1.099355
C85 C86 1.411668
C85 C94 1.410265
C86 H87 1.100641
C86 C88 1.402833
C88 H89 1.100727
C88 C90 1.405188
C90 C92 1.403454
C90 H91 1.100726
C92 H93 1.100571
C92 C94 1.403228
C94 H95 1.101235

Solvation input

CPCM Dielectric -0.02560578Eh

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 -2906.86292968 Eh
Nuclear Repulsion 8623.85962222 Eh
Electronic Energy -11530.72255190 Eh
One Electron Energy -21216.45989582 Eh
Two Electron Energy 9685.73734392 Eh
Potential Energy -5724.65610140 Eh
Kinetic Energy 2817.79317171 Eh
Virial Ratio 2.03160976
MP2 Energy -2911.09262982 Eh
Dispersion correction -0.108536251 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.23031 1.79332 -1.43699
y 54.08594 -50.67182 3.41412
z -13.50031 14.12406 0.62375
μ [Debye] 9.54790

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2906.86292968 Eh
CPCM Dielectric -0.02560578 Eh
Nuclear Repulsion 8623.85962222 Eh
MP2 Energy -2911.09262982 Eh
Dispersion correction -0.108536251 Eh

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