GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-50-cl-ref/3t-tbujohnphos-50-cl-ref-orcasp 3t-tbujohnphos-50-cl-ref-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3786
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C40H56O2P2Pd
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 O4 2.038316
Pd1 O2 2.052581
Pd1 P7 2.380812
Pd1 P6 2.399478
O2 H3 0.978115
O4 H5 0.987838
P6 C42 1.959243
P6 C8 1.929971
P6 C21 1.886547
P7 C89 1.974340
P7 C55 1.948454
P7 C68 1.866703
C8 C17 1.535548
C8 C13 1.545513
C8 C9 1.533197
C9 H11 1.110646
C9 H10 1.102424
C9 H12 1.101872
C13 H14 1.102196
C13 H16 1.110728
C13 H15 1.105810
C17 H19 1.102478
C17 H20 1.104969
C17 H18 1.110981
C21 C22 1.426990
C21 C40 1.418418
C22 C23 1.497637
C22 C34 1.416215
C23 C32 1.410941
C23 C24 1.410315
C24 H31 1.100245
C24 C25 1.403412
C25 H26 1.100647
C25 C27 1.403312
C27 C29 1.403587
C27 H28 1.100452
C29 H30 1.100585
C29 C32 1.403173
C32 H33 1.099302
C34 H35 1.100620
C34 C36 1.398545
C36 C37 1.398470
C36 H39 1.100499
C37 H38 1.099127
C37 C40 1.398865
C40 H41 1.101973
C42 C51 1.537843
C42 C47 1.536831
C42 C43 1.540686
C43 H46 1.111106
C43 H45 1.105336
C43 H44 1.107097
C47 H48 1.103967
C47 H49 1.110637
C47 H50 1.105745
C51 H53 1.104902
C51 H54 1.111125
C51 H52 1.107030
C55 C56 1.537549
C55 C60 1.538792
C55 C64 1.532505
C56 H58 1.111504
C56 H57 1.106439
C56 H59 1.102666
C60 H63 1.102077
C60 H62 1.110535
C60 H61 1.106851
C64 H67 1.108144
C64 H66 1.103776
C64 H65 1.111441
C68 C77 1.424656
C68 C69 1.415218
C69 H70 1.095682
C69 C71 1.399665
C71 C73 1.399265
C71 H72 1.100404
C73 H74 1.100526
C73 C75 1.398162
C75 H76 1.100357
C75 C77 1.417016
C77 C78 1.499851
C78 C87 1.411891
C78 C79 1.411934
C79 H80 1.100856
C79 C81 1.404524
C81 C83 1.402951
C81 H82 1.101143
C83 C85 1.404042
C83 H84 1.100679
C85 C87 1.403232
C85 H86 1.101622
C87 H88 1.101192
C89 C98 1.538838
C89 C90 1.536725
C89 C94 1.542866
C90 H93 1.110907
C90 H92 1.106209
C90 H91 1.107404
C94 H96 1.106847
C94 H97 1.111266
C94 H95 1.104321
C98 H100 1.106706
C98 H99 1.105348
C98 H101 1.110684

Solvation input

CPCM Dielectric -0.01795685Eh

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

Total SCF energy

Value Units
Total Energy -2512.58495647 Eh
Nuclear Repulsion 7344.14084413 Eh
Electronic Energy -9856.72580059 Eh
One Electron Energy -18122.34325091 Eh
Two Electron Energy 8265.61745032 Eh
Potential Energy -4937.47656545 Eh
Kinetic Energy 2424.89160898 Eh
Virial Ratio 2.03616382
MP2 Energy -2516.32200297 Eh
Dispersion correction -0.106829386 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 65.10177 -63.22083 1.88094
y -78.27694 75.94105 -2.33589
z -44.35690 43.03759 -1.31930
μ [Debye] 8.32798

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2512.58495647 Eh
CPCM Dielectric -0.01795685 Eh
Nuclear Repulsion 7344.14084413 Eh
MP2 Energy -2516.32200297 Eh
Dispersion correction -0.106829386 Eh

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