GENERAL INFO

Title: /3i-pad3/3i-pad3-21-t4/3i-pad3-21-t4-orcasp 3i-pad3-21-t4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4516
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 2.342878
Pd1 O2 2.021642
Pd1 C8 2.338995
Pd1 O4 2.027974
O2 H3 0.977544
O4 H6 0.975431
H5 C7 1.098901
C7 C9 1.430809
C7 C8 1.410688
C8 H19 1.099595
C8 C12 1.439917
C9 C10 1.383404
C9 H17 1.100522
C10 H18 1.101471
C10 C11 1.434930
C11 C16 1.420629
C11 C12 1.437666
C12 C13 1.419084
C13 H22 1.101158
C13 C14 1.391289
C14 H23 1.100472
C14 C15 1.417357
C15 H20 1.100568
C15 C16 1.390785
C16 H21 1.101168
P24 C25 1.938644
P24 C50 1.945234
P24 C75 1.942447
C25 C34 1.550597
C25 C26 1.552276
C25 C39 1.551506
C26 H27 1.101680
C26 C29 1.540395
C26 H28 1.107039
C29 H41 1.110725
C29 C40 1.539221
C29 C30 1.536327
C30 C32 1.535847
C30 H31 1.109994
C30 H33 1.111913
C32 H38 1.111242
C32 C34 1.543821
C32 C37 1.539532
C34 H35 1.110554
C34 H36 1.105713
C37 H49 1.111302
C37 C42 1.538966
C37 H48 1.111924
C39 H45 1.106244
C39 C42 1.545848
C39 H46 1.107123
C40 H44 1.111521
C40 H43 1.111623
C40 C42 1.539608
C42 H47 1.111242
C50 C51 1.549029
C50 C69 1.554685
C50 C72 1.557067
C51 H52 1.108998
C51 C54 1.545462
C51 H53 1.106186
C54 H55 1.111263
C54 C56 1.538046
C54 C66 1.540007
C56 C59 1.538099
C56 H57 1.111707
C56 H58 1.111712
C59 C69 1.542703
C59 C61 1.537498
C59 H60 1.111072
C61 H65 1.111809
C61 C62 1.537366
C61 H64 1.110496
C62 H63 1.111093
C62 C66 1.539947
C62 C72 1.541277
C66 H68 1.111367
C66 H67 1.112016
C69 H70 1.106289
C69 H71 1.109644
C72 H74 1.110282
C72 H73 1.105861
C75 C76 1.553413
C75 C97 1.551712
C75 C94 1.558814
C76 C79 1.540191
C76 H78 1.105622
C76 H77 1.110356
C79 C81 1.536675
C79 C91 1.539919
C79 H80 1.111124
C81 C84 1.536669
C81 H82 1.111621
C81 H83 1.110902
C84 C86 1.538825
C84 H85 1.110787
C84 C94 1.542741
C86 H89 1.111597
C86 H90 1.111794
C86 C87 1.538707
C87 C97 1.547151
C87 H88 1.111220
C87 C91 1.539331
C91 H93 1.111204
C91 H92 1.111930
C94 H95 1.110829
C94 H96 1.102185
C97 H98 1.106090
C97 H99 1.108222

Solvation input

CPCM Dielectric -0.01178763Eh

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 -2171.01893549 Eh
Nuclear Repulsion 6864.08738762 Eh
Electronic Energy -9035.10632311 Eh
One Electron Energy -16692.02478593 Eh
Two Electron Energy 7656.91846282 Eh
Potential Energy -4254.88907649 Eh
Kinetic Energy 2083.87014100 Eh
Virial Ratio 2.04182065
MP2 Energy -2174.66825531 Eh
Dispersion correction -0.097944829 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 137.19058 -136.26253 0.92805
y 70.12813 -69.55478 0.57336
z 20.43040 -20.68774 -0.25734
μ [Debye] 2.84891

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2171.01893549 Eh
CPCM Dielectric -0.01178763 Eh
Nuclear Repulsion 6864.08738762 Eh
MP2 Energy -2174.66825531 Eh
Dispersion correction -0.097944829 Eh

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