GENERAL INFO

Title: /3o-davephos/3o-davephos-17-ts-t2-t3/3o-davephos-17-ts-t2-t3-orcasp 3o-davephos-17-ts-t2-t3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4120
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 C12 1.990100
Pd1 O2 2.009437
Pd1 P31 2.423603
O2 H3 0.978282
O4 H6 0.988731
O4 H5 0.982068
O7 B9 1.377351
O7 H8 0.995449
B9 O10 1.393890
B9 O11 1.368330
O10 H29 0.975627
O11 H30 0.973348
C12 C14 1.429118
C12 C13 1.390450
C13 C17 1.427576
C13 H24 1.101800
C14 C15 1.388756
C14 H22 1.101786
C15 C16 1.426111
C15 H23 1.102286
C16 C21 1.424841
C16 C17 1.442994
C17 C18 1.427073
C18 C19 1.388181
C18 H27 1.102260
C19 H28 1.100884
C19 C20 1.421443
C20 H25 1.100516
C20 C21 1.387958
C21 H26 1.101549
P31 C66 1.866919
P31 C49 1.885827
P31 C32 1.887525
C32 H45 1.114359
C32 C33 1.542818
C32 C46 1.542571
C33 C34 1.534319
C33 H44 1.111646
C33 H43 1.108522
C34 H36 1.113776
C34 H35 1.110495
C34 C37 1.531957
C37 C40 1.531639
C37 H38 1.110265
C37 H39 1.112753
C40 C46 1.535172
C40 H41 1.114085
C40 H42 1.110173
C46 H48 1.107003
C46 H47 1.110549
C49 H62 1.115488
C49 C50 1.541483
C49 C63 1.543327
C50 H60 1.107577
C50 C51 1.535968
C50 H61 1.111560
C51 C54 1.532202
C51 H52 1.110591
C51 H53 1.114448
C54 H55 1.110651
C54 C57 1.532550
C54 H56 1.112430
C57 C63 1.534325
C57 H59 1.110503
C57 H58 1.114294
C63 H64 1.111311
C63 H65 1.108928
C66 C75 1.422541
C66 C67 1.415834
C67 H74 1.100680
C67 C68 1.397600
C68 H69 1.100516
C68 C70 1.404744
C70 C72 1.395990
C70 H71 1.100671
C72 C75 1.418062
C72 H73 1.099132
C75 C76 1.492083
C76 C77 1.410976
C76 C85 1.438468
C77 H78 1.097613
C77 C79 1.403370
C79 H80 1.098498
C79 C81 1.399057
C81 H82 1.101103
C81 C83 1.403015
C83 C85 1.420490
C83 H84 1.097660
C85 N86 1.404777
N86 C87 1.457236
N86 C91 1.447600
C87 H89 1.110236
C87 H88 1.101260
C87 H90 1.115396
C91 H92 1.119756
C91 H93 1.107407
C91 H94 1.109077

Solvation input

CPCM Dielectric -0.01538040Eh

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 -2320.19935321 Eh
Nuclear Repulsion 6787.58407426 Eh
Electronic Energy -9107.78342747 Eh
One Electron Energy -16747.99430969 Eh
Two Electron Energy 7640.21088223 Eh
Potential Energy -4553.13097359 Eh
Kinetic Energy 2232.93162038 Eh
Virial Ratio 2.03908213
MP2 Energy -2323.95916698 Eh
Dispersion correction -0.089457530 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 61.43745 -60.21236 1.22510
y -18.56331 18.19814 -0.36517
z -45.58683 44.13185 -1.45499
μ [Debye] 4.92296

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2320.19935321 Eh
CPCM Dielectric -0.0153804 Eh
Nuclear Repulsion 6787.58407426 Eh
MP2 Energy -2323.95916698 Eh
Dispersion correction -0.089457530 Eh

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