GENERAL INFO

Title: /3a-pph3/3a-pph3-45-p1-h2o/3a-pph3-45-p1-h2o-orcasp 3a-pph3-45-p1-h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5154
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C46H40O2P2Pd
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 2.071269
Pd1 C6 2.026380
Pd1 P57 2.257869
Pd1 P23 2.408855
O2 H3 0.978596
O4 H91 1.016149
O4 H5 0.973995
C6 C8 1.428275
C6 C7 1.391081
C7 H18 1.102857
C7 C11 1.427016
C8 H16 1.101655
C8 C9 1.389274
C9 C10 1.424974
C9 H17 1.102433
C10 C15 1.426081
C10 C11 1.443278
C11 C12 1.426511
C12 C13 1.386954
C12 H21 1.101343
C13 H22 1.101040
C13 C14 1.422404
C14 C15 1.387535
C14 H19 1.100859
C15 H20 1.101935
P23 C35 1.849471
P23 C24 1.844571
P23 C46 1.845622
C24 C25 1.407608
C24 C33 1.410907
C25 H26 1.102515
C25 C27 1.405269
C27 C29 1.402525
C27 H28 1.101171
C29 C31 1.405416
C29 H30 1.100965
C31 C33 1.401216
C31 H32 1.100824
C33 H34 1.100725
C35 C36 1.413291
C35 C44 1.409836
C36 H37 1.106029
C36 C38 1.402434
C38 H39 1.100930
C38 C40 1.404879
C40 C42 1.403412
C40 H41 1.100915
C42 H43 1.100969
C42 C44 1.404418
C44 H45 1.099898
C46 C47 1.411859
C46 C55 1.409750
C47 H48 1.097933
C47 C49 1.401721
C49 H50 1.100829
C49 C51 1.403712
C51 H52 1.100691
C51 C53 1.403026
C53 H54 1.100556
C53 C55 1.402796
C55 H56 1.099344
P57 C69 1.844996
P57 C58 1.841859
P57 C80 1.836517
C58 C67 1.414460
C58 C59 1.406334
C59 C61 1.403276
C59 H60 1.098882
C61 H62 1.100495
C61 C63 1.403207
C63 C65 1.403820
C63 H64 1.100803
C65 H66 1.100663
C65 C67 1.402820
C67 H68 1.105166
C69 C70 1.408447
C69 C78 1.410544
C70 C72 1.402991
C70 H71 1.099405
C72 C74 1.402821
C72 H73 1.100623
C74 H75 1.100207
C74 C76 1.403376
C76 H77 1.100140
C76 C78 1.401232
C78 H79 1.099291
C80 C81 1.410915
C80 C89 1.409186
C81 H82 1.100553
C81 C83 1.402529
C83 C85 1.405471
C83 H84 1.100686
C85 H86 1.100728
C85 C87 1.403775
C87 H88 1.100532
C87 C89 1.403477
C89 H90 1.103200

Solvation input

CPCM Dielectric -0.02385352Eh

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 -2731.18666160 Eh
Nuclear Repulsion 7828.37573760 Eh
Electronic Energy -10559.56239919 Eh
One Electron Energy -19385.82460744 Eh
Two Electron Energy 8826.26220825 Eh
Potential Energy -5373.77717451 Eh
Kinetic Energy 2642.59051291 Eh
Virial Ratio 2.03352625
MP2 Energy -2735.166483 Eh
Dispersion correction -0.104657195 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.49953 8.73608 -1.76344
y 65.87743 -63.16235 2.71508
z -12.71768 12.89734 0.17966
μ [Debye] 8.24173

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2731.1866616 Eh
CPCM Dielectric -0.02385352 Eh
Nuclear Repulsion 7828.3757376 Eh
MP2 Energy -2735.166483 Eh
Dispersion correction -0.104657195 Eh

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