GENERAL INFO

Title: /3o-davephos/3o-davephos-18-t3-boh3/3o-davephos-18-t3-boh3-orcasp 3o-davephos-18-t3-boh3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4118
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C36H49BNO5PPd
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 2.032644
Pd1 C12 2.013490
Pd1 O4 2.183065
Pd1 P31 2.414545
O2 H3 0.978881
O4 H5 0.992837
O4 H6 0.984839
O7 B9 1.380110
O7 H8 1.002343
B9 O11 1.383492
B9 O10 1.378332
O10 H29 0.972895
O11 H30 0.992201
C12 C13 1.394252
C12 C14 1.433165
C13 C17 1.428224
C13 H24 1.102282
C14 C15 1.391044
C14 H22 1.104164
C15 H23 1.102312
C15 C16 1.424406
C16 C17 1.443644
C16 C21 1.426291
C17 C18 1.427086
C18 C19 1.386820
C18 H27 1.101392
C19 H28 1.100800
C19 C20 1.422381
C20 C21 1.386885
C20 H25 1.100669
C21 H26 1.101639
P31 C32 1.874085
P31 C49 1.881073
P31 C66 1.860251
C32 C46 1.540975
C32 H45 1.112681
C32 C33 1.539406
C33 H44 1.112128
C33 H43 1.109786
C33 C34 1.534896
C34 H36 1.113608
C34 H35 1.110451
C34 C37 1.533436
C37 H38 1.110195
C37 C40 1.533281
C37 H39 1.113532
C40 H41 1.113713
C40 C46 1.534219
C40 H42 1.110049
C46 H47 1.114269
C46 H48 1.109604
C49 C50 1.540343
C49 C63 1.537462
C49 H62 1.113389
C50 H61 1.113439
C50 C51 1.536578
C50 H60 1.107401
C51 H52 1.110219
C51 C54 1.531067
C51 H53 1.110486
C54 H55 1.110244
C54 C57 1.532558
C54 H56 1.113990
C57 H58 1.112953
C57 H59 1.110586
C57 C63 1.536563
C63 H64 1.111370
C63 H65 1.109502
C66 C67 1.415769
C66 C75 1.424529
C67 C68 1.399202
C67 H74 1.098709
C68 C70 1.403848
C68 H69 1.100491
C70 H71 1.100596
C70 C72 1.397312
C72 H73 1.099227
C72 C75 1.415309
C75 C76 1.490990
C76 C85 1.436630
C76 C77 1.406957
C77 C79 1.404348
C77 H78 1.097363
C79 C81 1.398146
C79 H80 1.098575
C81 C83 1.405537
C81 H82 1.100537
C83 C85 1.421496
C83 H84 1.098497
C85 N86 1.410694
N86 C91 1.448196
N86 C87 1.456662
C87 H90 1.102548
C87 H89 1.118146
C87 H88 1.109702
C91 H94 1.107146
C91 H92 1.109332
C91 H93 1.120388

Solvation input

CPCM Dielectric -0.01784517Eh

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
N 1.8900

Total SCF energy

Value Units
Total Energy -2320.24029014 Eh
Nuclear Repulsion 6712.25505039 Eh
Electronic Energy -9032.49534052 Eh
One Electron Energy -16596.39579833 Eh
Two Electron Energy 7563.90045781 Eh
Potential Energy -4553.05552033 Eh
Kinetic Energy 2232.81523019 Eh
Virial Ratio 2.03915463
MP2 Energy -2323.99579342 Eh
Dispersion correction -0.087941098 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 71.65646 -69.02358 2.63288
y -5.86876 3.72541 -2.14335
z 23.93863 -26.05864 -2.12001
μ [Debye] 10.17369

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2320.24029014 Eh
CPCM Dielectric -0.01784517 Eh
Nuclear Repulsion 6712.25505039 Eh
MP2 Energy -2323.99579342 Eh
Dispersion correction -0.087941098 Eh

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