GENERAL INFO

Title: /3d-pcpt3/3d-pcpt3-45-p1-h2o/3d-pcpt3-45-p1-h2o-orcasp 3d-pcpt3-45-p1-h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4900
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C40H64O2P2Pd
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 O2 2.078490
Pd1 C5 2.026676
Pd1 P66 2.286720
Pd1 P23 2.466404
O2 H3 0.977638
O4 H22 1.004298
O4 H109 0.979294
C5 C7 1.429935
C5 C6 1.393402
C6 C10 1.428507
C6 H17 1.101617
C7 C8 1.388889
C7 H15 1.101487
C8 C9 1.425900
C8 H16 1.102457
C9 C10 1.442873
C9 C14 1.425609
C10 C11 1.426571
C11 C12 1.387277
C11 H20 1.101912
C12 C13 1.421888
C12 H21 1.100888
C13 H18 1.100670
C13 C14 1.387546
C14 H19 1.101655
P23 C24 1.860984
P23 C52 1.875675
P23 C38 1.882674
C24 H37 1.109589
C24 C34 1.547625
C24 C25 1.561218
C25 H33 1.108127
C25 H32 1.106467
C25 C26 1.548194
C26 H27 1.111668
C26 H28 1.108673
C26 C29 1.537258
C29 H31 1.108902
C29 C34 1.535726
C29 H30 1.111316
C34 H35 1.107885
C34 H36 1.112298
C38 H39 1.112627
C38 C40 1.543426
C38 C49 1.540118
C40 H48 1.110258
C40 H41 1.105025
C40 C42 1.548042
C42 H43 1.108739
C42 H47 1.108118
C42 C44 1.555417
C44 H45 1.110294
C44 H46 1.108027
C44 C49 1.540076
C49 H50 1.104249
C49 H51 1.110114
C52 C54 1.553030
C52 H53 1.110671
C52 C63 1.565679
C54 C57 1.532937
C54 H56 1.108044
C54 H55 1.113535
C57 H62 1.112472
C57 H58 1.109869
C57 C59 1.532707
C59 H60 1.108335
C59 C63 1.541717
C59 H61 1.111420
C63 H65 1.105924
C63 H64 1.108733
P66 C81 1.873984
P66 C67 1.871879
P66 C95 1.866444
C67 H80 1.112301
C67 C77 1.556413
C67 C68 1.545593
C68 H75 1.107635
C68 H76 1.107042
C68 C69 1.534729
C69 H70 1.108438
C69 H71 1.112209
C69 C72 1.538013
C72 H74 1.107699
C72 H73 1.107918
C72 C77 1.551932
C77 H78 1.108166
C77 H79 1.108028
C81 H82 1.110333
C81 C92 1.561223
C81 C83 1.550712
C83 H91 1.108050
C83 C85 1.536193
C83 H84 1.108258
C85 H90 1.108968
C85 H86 1.111803
C85 C87 1.533364
C87 H89 1.111920
C87 H88 1.108335
C87 C92 1.537320
C92 H94 1.104298
C92 H93 1.109255
C95 C97 1.540400
C95 C106 1.537705
C95 H96 1.110104
C97 H99 1.107613
C97 H98 1.107854
C97 C100 1.546943
C100 H105 1.109787
C100 H101 1.107683
C100 C102 1.557912
C102 H103 1.109720
C102 H104 1.108032
C102 C106 1.545196
C106 H108 1.111238
C106 H107 1.108173

Solvation input

CPCM Dielectric -0.01557877Eh

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 -2517.40876193 Eh
Nuclear Repulsion 7487.11281479 Eh
Electronic Energy -10004.52157672 Eh
One Electron Energy -18413.27311370 Eh
Two Electron Energy 8408.75153698 Eh
Potential Energy -4947.18985930 Eh
Kinetic Energy 2429.78109737 Eh
Virial Ratio 2.03606402
MP2 Energy -2521.1993641 Eh
Dispersion correction -0.103730315 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 45.38235 -43.33574 2.04661
y -51.51613 48.71230 -2.80383
z -12.51852 11.00668 -1.51184
μ [Debye] 9.62390

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2517.40876193 Eh
CPCM Dielectric -0.01557877 Eh
Nuclear Repulsion 7487.11281479 Eh
MP2 Energy -2521.1993641 Eh
Dispersion correction -0.103730315 Eh

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