GENERAL INFO

Title: /3o-davephos/3o-davephos-02-ts-rxt-c1/3o-davephos-02-ts-rxt-c1-orcasp 3o-davephos-02-ts-rxt-c1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4150
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C36H47BNO4PPd
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 O7 2.015070
Pd1 P28 2.229095
Pd1 O2 2.129834
O2 B5 1.580709
O2 H4 0.979064
O3 B5 1.434715
O3 H27 0.971767
B5 C9 1.648523
B5 O6 1.464838
O6 H26 0.974907
O7 H8 0.980257
C9 C11 1.435378
C9 C10 1.405229
C10 C14 1.424798
C10 H21 1.102748
C11 C12 1.385602
C11 H19 1.100832
C12 H20 1.102618
C12 C13 1.427959
C13 C14 1.443885
C13 C18 1.424812
C14 C15 1.426695
C15 C16 1.387360
C15 H24 1.101452
C16 C17 1.422155
C16 H25 1.100634
C17 H22 1.100752
C17 C18 1.388492
C18 H23 1.101652
P28 C63 1.851953
P28 C29 1.865848
P28 C46 1.873516
C29 C43 1.539136
C29 H42 1.114034
C29 C30 1.537570
C30 H40 1.108967
C30 C31 1.533584
C30 H41 1.109999
C31 H32 1.109121
C31 C34 1.532458
C31 H33 1.114029
C34 H35 1.110394
C34 H36 1.113003
C34 C37 1.533879
C37 H39 1.110289
C37 C43 1.534879
C37 H38 1.114329
C43 H44 1.109640
C43 H45 1.109531
C46 C47 1.538077
C46 C60 1.540172
C46 H59 1.114080
C47 C48 1.536688
C47 H57 1.109764
C47 H58 1.111302
C48 H49 1.110332
C48 H50 1.113256
C48 C51 1.532998
C51 H53 1.113563
C51 C54 1.532502
C51 H52 1.110217
C54 H56 1.109932
C54 C60 1.535652
C54 H55 1.112675
C60 H62 1.109917
C60 H61 1.113786
C63 C64 1.417131
C63 C72 1.423335
C64 C65 1.398476
C64 H71 1.098485
C65 C67 1.403149
C65 H66 1.100279
C67 C69 1.397034
C67 H68 1.100610
C69 H70 1.099671
C69 C72 1.416024
C72 C73 1.492292
C73 C74 1.405500
C73 C82 1.436323
C74 C76 1.405026
C74 H75 1.097916
C76 C78 1.400442
C76 H77 1.098770
C78 C80 1.402112
C78 H79 1.101223
C80 H81 1.098304
C80 C82 1.419755
C82 N83 1.396663
N83 C84 1.446313
N83 C88 1.458320
C84 H86 1.109590
C84 H87 1.119333
C84 H85 1.107706
C88 H90 1.113430
C88 H91 1.104786
C88 H89 1.112726

Solvation input

CPCM Dielectric -0.01778725Eh

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 -2243.92516045 Eh
Nuclear Repulsion 6633.84549028 Eh
Electronic Energy -8877.77065073 Eh
One Electron Energy -16335.58434305 Eh
Two Electron Energy 7457.81369232 Eh
Potential Energy -4400.72396926 Eh
Kinetic Energy 2156.79880881 Eh
Virial Ratio 2.04039614
MP2 Energy -2247.56690771 Eh
Dispersion correction -0.090866107 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.01441 -4.69687 1.31755
y -91.65833 89.28675 -2.37158
z 50.81519 -49.68878 1.12641
μ [Debye] 7.46663

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2243.92516045 Eh
CPCM Dielectric -0.01778725 Eh
Nuclear Repulsion 6633.84549028 Eh
MP2 Energy -2247.56690771 Eh
Dispersion correction -0.090866107 Eh

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