GENERAL INFO

Title: /3p-sphos/3p-sphos-22-c5/3p-sphos-22-c5-orcasp 3p-sphos-22-c5-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4056
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C36H48BO7PPd
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 O2 2.091784
Pd1 O27 2.242796
Pd1 P31 2.248460
Pd1 C10 1.969868
O2 B4 1.343470
H3 O27 1.006876
B4 O5 1.390187
B4 O6 1.414524
O5 H29 0.973583
O6 H30 0.975875
O7 H8 0.976085
O7 H9 0.982099
C10 C11 1.393312
C10 C12 1.428629
C11 C15 1.427931
C11 H22 1.101356
C12 H20 1.098873
C12 C13 1.389776
C13 C14 1.425426
C13 H21 1.102454
C14 C19 1.425417
C14 C15 1.443787
C15 C16 1.427089
C16 H25 1.101533
C16 C17 1.386960
C17 C18 1.421957
C17 H26 1.100849
C18 H23 1.100610
C18 C19 1.387223
C19 H24 1.101614
O27 H28 0.992048
P31 C49 1.886010
P31 C66 1.855303
P31 C32 1.882553
C32 C33 1.539434
C32 H45 1.111565
C32 C46 1.539704
C33 C34 1.537827
C33 H43 1.106796
C33 H44 1.113806
C34 H36 1.111882
C34 H35 1.110573
C34 C37 1.532348
C37 C40 1.531816
C37 H38 1.110368
C37 H39 1.113589
C40 H41 1.113103
C40 H42 1.109833
C40 C46 1.534166
C46 H47 1.111784
C46 H48 1.105832
C49 C50 1.543498
C49 H62 1.115684
C49 C63 1.546572
C50 C51 1.535332
C50 H60 1.106080
C50 H61 1.110103
C51 H52 1.110261
C51 H53 1.114271
C51 C54 1.532642
C54 H55 1.110391
C54 H56 1.112858
C54 C57 1.532127
C57 H59 1.110265
C57 H58 1.113924
C57 C63 1.534261
C63 H65 1.104511
C63 H64 1.113101
C66 C67 1.413275
C66 C75 1.421151
C67 C68 1.400206
C67 H74 1.098955
C68 H69 1.100444
C68 C70 1.402519
C70 C72 1.399414
C70 H71 1.100553
C72 H73 1.100190
C72 C75 1.411494
C75 C76 1.493799
C76 C89 1.418668
C76 C77 1.415329
C77 O78 1.376856
C77 C83 1.405300
O78 C79 1.432047
C79 H80 1.110414
C79 H81 1.110699
C79 H82 1.105681
C83 C85 1.398708
C83 H84 1.094745
C85 H88 1.097891
C85 C86 1.400116
C86 C89 1.408738
C86 H87 1.096924
C89 O90 1.367550
O90 C91 1.415538
C91 H93 1.112210
C91 H92 1.105351
C91 H94 1.113321

Solvation input

CPCM Dielectric -0.01912004Eh

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 -2415.16689453 Eh
Nuclear Repulsion 7207.95777036 Eh
Electronic Energy -9623.12466489 Eh
One Electron Energy -17720.48337209 Eh
Two Electron Energy 8097.35870720 Eh
Potential Energy -4742.76242043 Eh
Kinetic Energy 2327.59552590 Eh
Virial Ratio 2.03762310
MP2 Energy -2419.04175768 Eh
Dispersion correction -0.090625389 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 31.08513 -32.38432 -1.29919
y -92.81820 89.95572 -2.86248
z 51.01106 -50.14860 0.86246
μ [Debye] 8.28545

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2415.16689453 Eh
CPCM Dielectric -0.01912004 Eh
Nuclear Repulsion 7207.95777036 Eh
MP2 Energy -2419.04175768 Eh
Dispersion correction -0.090625389 Eh

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