GENERAL INFO

Title: /9c-etjohnphos/9c-etjohnphos-43-t3-lig 9c-etjohnphos-43-t3-lig-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/536
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C42H48O2P2Pd
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 O4 2.187547
Pd1 O2 2.000059
Pd1 C6 2.025078
Pd1 P23 2.378226
O2 H3 0.977545
O4 H5 1.021478
O4 H95 0.980929
C6 C8 1.433969
C6 C7 1.394157
C7 H18 1.099969
C7 C11 1.427118
C8 H16 1.106032
C8 C9 1.390021
C9 C10 1.425209
C9 H17 1.102629
C10 C15 1.425476
C10 C11 1.442951
C11 C12 1.427084
C12 H21 1.101806
C12 C13 1.387481
C13 H22 1.100969
C13 C14 1.422478
C14 H19 1.100723
C14 C15 1.387676
C15 H20 1.101854
P23 C24 1.859453
P23 C47 1.856117
P23 C45 1.865653
C24 C43 1.413318
C24 C25 1.423242
C25 C26 1.411757
C25 C32 1.491669
C26 C28 1.400419
C26 H27 1.100741
C28 H29 1.100618
C28 C30 1.401322
C30 H31 1.100656
C30 C43 1.401502
C32 C33 1.407672
C32 C41 1.412515
C33 H34 1.099916
C33 C35 1.402147
C35 H36 1.100364
C35 C37 1.402394
C37 C39 1.404323
C37 H38 1.100542
C39 C41 1.400896
C39 H40 1.099903
C41 H42 1.101052
C43 H44 1.098273
C45 H86 1.109733
C45 C46 1.527131
C45 H87 1.111006
C46 H75 1.108787
C46 H76 1.106091
C46 H77 1.108535
C47 C48 1.524779
C47 H85 1.109805
C47 H84 1.111564
C48 H78 1.109521
C48 H79 1.108981
C48 H80 1.110173
P49 C71 1.873129
P49 C50 1.854239
P49 C73 1.866895
C50 C69 1.415363
C50 C51 1.424665
C51 C58 1.490380
C51 C52 1.414653
C52 C54 1.398954
C52 H53 1.100704
C54 C56 1.402343
C54 H55 1.100423
C56 C69 1.399828
C56 H57 1.100560
C58 C67 1.410610
C58 C59 1.412731
C59 H60 1.101217
C59 C61 1.402597
C61 H62 1.101071
C61 C63 1.405428
C63 C65 1.404014
C63 H64 1.101208
C65 C67 1.402546
C65 H66 1.105069
C67 H68 1.102008
C69 H70 1.099768
C71 H90 1.110045
C71 C72 1.528244
C71 H91 1.110733
C72 H92 1.109633
C72 H94 1.107995
C72 H93 1.108197
C73 C74 1.530117
C73 H88 1.106210
C73 H89 1.109575
C74 H83 1.107868
C74 H81 1.108425
C74 H82 1.109028

Solvation input

CPCM Dielectric -0.02058583Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
C 1.8500
P 2.1200

Total SCF energy

Value Units
Total Energy -2583.91760093 Eh
Nuclear Repulsion 7080.30096211 Eh
Electronic Energy -9664.21856305 Eh
One Electron Energy -17693.04315767 Eh
Two Electron Energy 8028.82459462 Eh
Potential Energy -5079.89069322 Eh
Kinetic Energy 2495.97309229 Eh
Virial Ratio 2.03523456
MP2 Energy -2587.68648491 Eh
Dispersion correction -0.095810047 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -63.20440 63.78844 0.58405
y 54.94385 -53.32643 1.61742
z 18.65993 -16.91448 1.74545
μ [Debye] 6.22806

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2583.91760093 Eh
CPCM Dielectric -0.02058583 Eh
Nuclear Repulsion 7080.30096211 Eh
MP2 Energy -2587.68648491 Eh
Dispersion correction -0.095810047 Eh

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