GENERAL INFO

Title: /3o-davephos/3o-davephos-25-ts-t5-t6/3o-davephos-25-ts-t5-t6-orcasp 3o-davephos-25-ts-t5-t6-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4104
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 O27 1.992150
Pd1 C10 2.157892
Pd1 O2 2.111517
Pd1 P31 2.315179
O2 H3 0.975026
O2 B4 1.515127
B4 O5 1.433894
B4 O7 1.568403
B4 O6 1.435715
O5 H30 0.971003
O6 H29 0.971454
O7 H8 1.228553
O7 H9 0.978658
C10 C12 1.437145
C10 C11 1.399009
C11 C15 1.425027
C11 H22 1.103080
C12 H20 1.100917
C12 C13 1.385087
C13 H21 1.102197
C13 C14 1.428447
C14 C15 1.442515
C14 C19 1.424655
C15 C16 1.426115
C16 H25 1.101762
C16 C17 1.387493
C17 C18 1.421496
C17 H26 1.100636
C18 H23 1.100710
C18 C19 1.388344
C19 H24 1.101520
O27 H28 0.978250
P31 C66 1.847960
P31 C32 1.871562
P31 C49 1.877462
C32 H45 1.113647
C32 C46 1.538749
C32 C33 1.541516
C33 C34 1.534539
C33 H44 1.112990
C33 H43 1.109815
C34 H36 1.113971
C34 C37 1.533560
C34 H35 1.110551
C37 C40 1.534012
C37 H39 1.112892
C37 H38 1.110563
C40 H41 1.114551
C40 C46 1.534814
C40 H42 1.110460
C46 H48 1.109314
C46 H47 1.109495
C49 C63 1.537739
C49 H62 1.114391
C49 C50 1.538175
C50 H60 1.108718
C50 C51 1.537383
C50 H61 1.112455
C51 H52 1.110581
C51 C54 1.532642
C51 H53 1.112678
C54 C57 1.532390
C54 H55 1.110443
C54 H56 1.113749
C57 H59 1.110531
C57 C63 1.535127
C57 H58 1.112599
C63 H65 1.105722
C63 H64 1.113565
C66 C75 1.423061
C66 C67 1.415447
C67 C68 1.399116
C67 H74 1.099546
C68 H69 1.100427
C68 C70 1.404138
C70 C72 1.397889
C70 H71 1.100761
C72 C75 1.415037
C72 H73 1.100104
C75 C76 1.492210
C76 C85 1.433764
C76 C77 1.408102
C77 C79 1.401870
C77 H78 1.098416
C79 C81 1.401997
C79 H80 1.100435
C81 C83 1.398346
C81 H82 1.100527
C83 C85 1.421759
C83 H84 1.098080
C85 N86 1.394619
N86 C87 1.446371
N86 C91 1.457108
C87 H90 1.107829
C87 H89 1.119170
C87 H88 1.109377
C91 H92 1.113055
C91 H94 1.104409
C91 H93 1.112795

Solvation input

CPCM Dielectric -0.01621279Eh

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 -2320.18974233 Eh
Nuclear Repulsion 6867.48063544 Eh
Electronic Energy -9187.67037776 Eh
One Electron Energy -16908.90257748 Eh
Two Electron Energy 7721.23219972 Eh
Potential Energy -4552.91763329 Eh
Kinetic Energy 2232.72789096 Eh
Virial Ratio 2.03917264
MP2 Energy -2323.95377132 Eh
Dispersion correction -0.089940673 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 34.47822 -34.18422 0.29400
y 55.43085 -54.82637 0.60448
z 19.36030 -19.04735 0.31295
μ [Debye] 1.88464

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2320.18974233 Eh
CPCM Dielectric -0.01621279 Eh
Nuclear Repulsion 6867.48063544 Eh
MP2 Energy -2323.95377132 Eh
Dispersion correction -0.089940673 Eh

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