GENERAL INFO

Title: /3i-pad3/3i-pad3-09-c3/3i-pad3-09-c3-orcasp 3i-pad3-09-c3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4540
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C40H55O2PPd
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 P24 2.329531
Pd1 O4 2.070384
Pd1 C7 1.965173
O2 H6 0.975870
O2 H3 1.063704
O4 H5 0.976391
C7 C9 1.430514
C7 C8 1.392244
C8 H19 1.101738
C8 C12 1.428714
C9 C10 1.386797
C9 H17 1.100149
C10 H18 1.102089
C10 C11 1.426960
C11 C16 1.424930
C11 C12 1.442859
C12 C13 1.426576
C13 C14 1.387762
C13 H22 1.101746
C14 H23 1.100873
C14 C15 1.421279
C15 H20 1.100580
C15 C16 1.388020
C16 H21 1.101661
P24 C25 1.947641
P24 C50 1.944215
P24 C75 1.943822
C25 C39 1.551051
C25 C34 1.554627
C25 C26 1.553176
C26 H28 1.105893
C26 H27 1.105679
C26 C29 1.542153
C29 H41 1.110997
C29 C40 1.538550
C29 C30 1.536900
C30 H33 1.111481
C30 H31 1.110133
C30 C32 1.536648
C32 H38 1.110733
C32 C37 1.538715
C32 C34 1.542634
C34 H35 1.101904
C34 H36 1.103364
C37 H49 1.111408
C37 H48 1.111953
C37 C42 1.539243
C39 C42 1.546433
C39 H46 1.107453
C39 H45 1.106779
C40 H44 1.111997
C40 H43 1.111279
C40 C42 1.539055
C42 H47 1.111276
C50 C69 1.553698
C50 C72 1.548773
C50 C51 1.558152
C51 H52 1.112497
C51 H53 1.104862
C51 C54 1.541085
C54 C56 1.537221
C54 C66 1.540075
C54 H55 1.110931
C56 H58 1.110503
C56 C59 1.537369
C56 H57 1.111546
C59 C61 1.538203
C59 H60 1.110961
C59 C69 1.543418
C61 H64 1.111848
C61 C62 1.538350
C61 H65 1.111432
C62 H63 1.111154
C62 C66 1.539946
C62 C72 1.545594
C66 H68 1.111314
C66 H67 1.111848
C69 H70 1.107785
C69 H71 1.107249
C72 H73 1.106532
C72 H74 1.108561
C75 C94 1.554766
C75 C97 1.551657
C75 C76 1.549618
C76 C79 1.544706
C76 H78 1.106407
C76 H77 1.107056
C79 C91 1.539266
C79 H80 1.110972
C79 C81 1.539041
C81 H83 1.111543
C81 C84 1.539192
C81 H82 1.111210
C84 H85 1.111145
C84 C86 1.536644
C84 C94 1.541983
C86 C87 1.536528
C86 H89 1.111045
C86 H90 1.111303
C87 H88 1.110887
C87 C97 1.543241
C87 C91 1.539639
C91 H92 1.111655
C91 H93 1.111193
C94 H95 1.104001
C94 H96 1.112003
C97 H98 1.105301
C97 H99 1.110989

Solvation input

CPCM Dielectric -0.01349253Eh

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 -2171.03380402 Eh
Nuclear Repulsion 6803.79564845 Eh
Electronic Energy -8974.82945246 Eh
One Electron Energy -16569.56264541 Eh
Two Electron Energy 7594.73319295 Eh
Potential Energy -4254.95718107 Eh
Kinetic Energy 2083.92337705 Eh
Virial Ratio 2.04180117
MP2 Energy -2174.6875807 Eh
Dispersion correction -0.098336323 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -38.15388 36.42442 -1.72946
y -5.60015 5.84119 0.24104
z 163.19592 -160.82269 2.37323
μ [Debye] 7.48919

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2171.03380402 Eh
CPCM Dielectric -0.01349253 Eh
Nuclear Repulsion 6803.79564845 Eh
MP2 Energy -2174.6875807 Eh
Dispersion correction -0.098336323 Eh

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