GENERAL INFO

Title: /3i-pad3/3i-pad3-19-t3/3i-pad3-19-t3-orcasp 3i-pad3-19-t3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4520
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 C7 2.009277
Pd1 P24 2.466595
Pd1 O4 2.208768
Pd1 O2 1.992169
O2 H3 0.977112
O4 H6 0.977858
O4 H5 0.989390
C7 C9 1.431516
C7 C8 1.399229
C8 C12 1.431340
C8 H19 1.106076
C9 H17 1.101167
C9 C10 1.387312
C10 H18 1.102462
C10 C11 1.426979
C11 C12 1.442271
C11 C16 1.425239
C12 C13 1.425497
C13 H22 1.101937
C13 C14 1.387817
C14 C15 1.421060
C14 H23 1.100847
C15 C16 1.387732
C15 H20 1.100591
C16 H21 1.101574
P24 C50 1.943633
P24 C75 1.935917
P24 C25 1.938253
C25 C47 1.549083
C25 C44 1.551486
C25 C26 1.558061
C26 H42 1.113030
C26 C27 1.540931
C26 H43 1.102850
C27 C29 1.536981
C27 H28 1.110664
C27 C39 1.540193
C29 C32 1.537078
C29 H31 1.111427
C29 H30 1.111874
C32 H33 1.111420
C32 C44 1.542196
C32 C34 1.539937
C34 H38 1.111759
C34 H35 1.111191
C34 C36 1.538987
C36 C47 1.544534
C36 H37 1.111008
C36 C39 1.539569
C39 H40 1.111537
C39 H41 1.111233
C44 H46 1.106414
C44 H45 1.113407
C47 H48 1.106954
C47 H49 1.107456
C50 C72 1.553238
C50 C69 1.554619
C50 C51 1.548856
C51 C52 1.544554
C51 H68 1.108090
C51 H67 1.106867
C52 H53 1.111144
C52 C64 1.539389
C52 C54 1.539219
C54 H56 1.112020
C54 H55 1.111348
C54 C57 1.539050
C57 C69 1.543278
C57 H58 1.111132
C57 C59 1.536816
C59 H60 1.111539
C59 H63 1.110852
C59 C61 1.536347
C61 C64 1.539369
C61 H62 1.110942
C61 C72 1.542815
C64 H66 1.111621
C64 H65 1.111325
C69 H70 1.105795
C69 H71 1.106372
C72 H74 1.110665
C72 H73 1.104842
C75 C97 1.555093
C75 C76 1.549442
C75 C94 1.559392
C76 C79 1.546030
C76 H77 1.107402
C76 H78 1.108858
C79 H80 1.111591
C79 C81 1.540030
C79 C91 1.538683
C81 C83 1.539627
C81 H82 1.112190
C81 H90 1.111767
C83 C94 1.542068
C83 H84 1.111176
C83 C85 1.537183
C85 C86 1.537241
C85 H88 1.109676
C85 H89 1.112030
C86 H87 1.111303
C86 C91 1.538566
C86 C97 1.542580
C91 H93 1.111720
C91 H92 1.112146
C94 H95 1.104061
C94 H96 1.108677
C97 H99 1.109096
C97 H98 1.107277

Solvation input

CPCM Dielectric -0.01362148Eh

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 -2171.02170765 Eh
Nuclear Repulsion 6581.51772023 Eh
Electronic Energy -8752.53942788 Eh
One Electron Energy -16125.98963567 Eh
Two Electron Energy 7373.45020779 Eh
Potential Energy -4254.89847974 Eh
Kinetic Energy 2083.87677209 Eh
Virial Ratio 2.04181866
MP2 Energy -2174.66327575 Eh
Dispersion correction -0.094356655 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 127.90223 -126.85564 1.04659
y 25.31380 -24.28448 1.02932
z 41.54301 -39.28350 2.25950
μ [Debye] 6.84881

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2171.02170765 Eh
CPCM Dielectric -0.01362148 Eh
Nuclear Repulsion 6581.51772023 Eh
MP2 Energy -2174.66327575 Eh
Dispersion correction -0.094356655 Eh

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