GENERAL INFO

Title: /9e-pcbu3/9e-pcbu3-41-p1-boh3/9e-pcbu3-41-p1-boh3-orcasp 9e-pcbu3-41-p1-boh3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2944
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C34H53BO4P2Pd
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 2.078993
Pd1 C9 2.029260
Pd1 P62 2.285508
Pd1 P28 2.430006
O2 H3 0.977760
O4 B7 1.393037
O4 H6 0.990582
O5 H26 1.022255
O5 B7 1.364622
B7 O8 1.383106
O8 H27 0.973109
C9 C11 1.429857
C9 C10 1.394039
C10 C14 1.429009
C10 H21 1.103025
C11 H19 1.099932
C11 C12 1.388078
C12 H20 1.102099
C12 C13 1.425900
C13 C14 1.442860
C13 C18 1.425590
C14 C15 1.426455
C15 C16 1.387196
C15 H24 1.101849
C16 H25 1.100835
C16 C17 1.421783
C17 H22 1.100611
C17 C18 1.387366
C18 H23 1.101539
P28 C29 1.863395
P28 C51 1.849593
P28 C40 1.863759
C29 H36 1.110256
C29 C30 1.554968
C29 C37 1.556396
C30 C32 1.549132
C30 H31 1.109496
C30 H35 1.110077
C32 C37 1.551280
C32 H33 1.109286
C32 H34 1.108293
C37 H39 1.107059
C37 H38 1.108023
C40 H47 1.108830
C40 C41 1.559586
C40 C48 1.556399
C41 H43 1.108677
C41 C44 1.548788
C41 H42 1.107852
C44 H46 1.108192
C44 H45 1.108584
C44 C48 1.549451
C48 H50 1.108928
C48 H49 1.108382
C51 C58 1.554884
C51 H61 1.107229
C51 C52 1.554506
C52 H57 1.106677
C52 H53 1.109907
C52 C54 1.550667
C54 C58 1.551647
C54 H55 1.108423
C54 H56 1.108125
C58 H59 1.107051
C58 H60 1.107674
P62 C85 1.857338
P62 C74 1.854824
P62 C63 1.854229
C63 C71 1.558382
C63 H70 1.104750
C63 C64 1.560469
C64 C66 1.552864
C64 H65 1.108592
C64 H69 1.107722
C66 H67 1.107362
C66 H68 1.107433
C66 C71 1.550990
C71 H73 1.109560
C71 H72 1.108423
C74 H81 1.110919
C74 C75 1.555404
C74 C82 1.557604
C75 H77 1.109390
C75 C78 1.550585
C75 H76 1.107512
C78 H80 1.108570
C78 H79 1.108340
C78 C82 1.550764
C82 H84 1.105744
C82 H83 1.107457
C85 C92 1.557202
C85 H95 1.110376
C85 C86 1.556028
C86 H91 1.107746
C86 C88 1.550532
C86 H87 1.105862
C88 C92 1.551261
C88 H89 1.107322
C88 H90 1.108539
C92 H93 1.103936
C92 H94 1.107910

Solvation input

CPCM Dielectric -0.01693803Eh

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 -2457.85221947 Eh
Nuclear Repulsion 6609.70662944 Eh
Electronic Energy -9067.55884891 Eh
One Electron Energy -16587.35826186 Eh
Two Electron Energy 7519.79941295 Eh
Potential Energy -4828.64678340 Eh
Kinetic Energy 2370.79456393 Eh
Virial Ratio 2.03672088
MP2 Energy -2461.40427075 Eh
Dispersion correction -0.089308530 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.79705 -22.05640 1.74065
y -35.84725 32.45161 -3.39564
z -8.11211 9.17271 1.06060
μ [Debye] 10.06665

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2457.85221947 Eh
CPCM Dielectric -0.01693803 Eh
Nuclear Repulsion 6609.70662944 Eh
MP2 Energy -2461.40427075 Eh
Dispersion correction -0.089308530 Eh

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