GENERAL INFO

Title: /3l-phdavephos/3l-phdavephos-00-lpdoh2/3l-phdavephos-00-lpdoh2-orcasp 3l-phdavephos-00-lpdoh2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4370
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C52H52N2O4P2Pd2
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 2.105457
Pd1 O4 1.997973
Pd1 P11 2.242924
Pd1 O9 2.106383
Pd1 Pd6 2.884057
O2 H3 0.981790
O2 Pd6 2.106288
O4 H5 0.980481
Pd6 O7 1.997968
Pd6 O9 2.105435
Pd6 P12 2.242747
O7 H8 0.980473
O9 H10 0.981807
P11 C86 1.848161
P11 C24 1.836566
P11 C46 1.851534
P12 C13 1.836682
P12 C57 1.848223
P12 C35 1.851538
C13 C22 1.412637
C13 C14 1.409943
C14 C16 1.403801
C14 H15 1.099486
C16 H17 1.100950
C16 C18 1.404347
C18 H19 1.100866
C18 C20 1.404396
C20 H21 1.100997
C20 C22 1.403356
C22 H23 1.104018
C24 C25 1.412636
C24 C33 1.409919
C25 H26 1.104054
C25 C27 1.403345
C27 C29 1.404400
C27 H28 1.100995
C29 H30 1.100861
C29 C31 1.404355
C31 H32 1.100945
C31 C33 1.403800
C33 H34 1.099510
C35 C36 1.409384
C35 C44 1.412540
C36 H37 1.099498
C36 C38 1.404769
C38 H39 1.100975
C38 C40 1.402650
C40 H41 1.100660
C40 C42 1.404594
C42 C44 1.399765
C42 H43 1.100313
C44 H45 1.098441
C46 C47 1.409389
C46 C55 1.412524
C47 C49 1.404757
C47 H48 1.099491
C49 C51 1.402652
C49 H50 1.100973
C51 H52 1.100658
C51 C53 1.404598
C53 C55 1.399763
C53 H54 1.100309
C55 H56 1.098414
C57 C58 1.411255
C57 C66 1.425175
C58 C59 1.401419
C58 H65 1.100667
C59 H60 1.100296
C59 C61 1.401733
C61 H62 1.100646
C61 C63 1.400242
C63 C66 1.414525
C63 H64 1.100676
C66 C67 1.489396
C67 C76 1.428285
C67 C68 1.410459
C68 H69 1.100577
C68 C70 1.403203
C70 C72 1.403659
C70 H71 1.099598
C72 C74 1.399012
C72 H73 1.100455
C74 H75 1.096757
C74 C76 1.418123
C76 N77 1.406285
N77 C78 1.454558
N77 C82 1.457635
C78 H80 1.106939
C78 H79 1.118491
C78 H81 1.110357
C82 H85 1.117789
C82 H83 1.108144
C82 H84 1.104652
C86 C87 1.411250
C86 C95 1.425152
C87 C88 1.401404
C87 H94 1.100670
C88 H89 1.100308
C88 C90 1.401734
C90 H91 1.100646
C90 C92 1.400247
C92 C95 1.414531
C92 H93 1.100682
C95 C96 1.489408
C96 C105 1.428282
C96 C97 1.410465
C97 H98 1.100580
C97 C99 1.403204
C99 H100 1.099613
C99 C101 1.403651
C101 C103 1.398995
C101 H102 1.100463
C103 C105 1.418111
C103 H104 1.096753
C105 N106 1.406269
N106 C111 1.454545
N106 C107 1.457629
C107 H109 1.117799
C107 H108 1.108117
C107 H110 1.104679
C111 H112 1.110326
C111 H113 1.106933
C111 H114 1.118491

Solvation input

CPCM Dielectric -0.02262096Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
P 2.1200
C 1.8500
N 1.8900

Total SCF energy

Value Units
Total Energy -3353.06367765 Eh
Nuclear Repulsion 11629.61155213 Eh
Electronic Energy -14982.67522978 Eh
One Electron Energy -27881.34440482 Eh
Two Electron Energy 12898.66917504 Eh
Potential Energy -6536.24909031 Eh
Kinetic Energy 3183.18541266 Eh
Virial Ratio 2.05336738
MP2 Energy -3358.22516727 Eh
Dispersion correction -0.137301087 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.43267 -0.43043 0.00224
y 59.72800 -59.67271 0.05529
z 0.64060 -0.64099 -0.00039
μ [Debye] 0.14065

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3353.06367765 Eh
CPCM Dielectric -0.02262096 Eh
Nuclear Repulsion 11629.61155213 Eh
MP2 Energy -3358.22516727 Eh
Dispersion correction -0.137301087 Eh

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