GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6omee12-etrxt/3m-cyjohnphos-6omee12-etrxt-orcasp 3m_cyjohnphos_6omee12_etrxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5394
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H54BO5PPd
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 O23 2.189624
Pd1 O17 2.134599
Pd1 O2 1.993569
Pd1 P27 2.241931
O2 H3 0.979318
H4 C8 1.107811
H5 C7 1.108873
H6 C7 1.107803
C7 H11 1.105846
C7 C14 1.528384
C8 C13 1.534919
C8 H10 1.107963
C8 H9 1.109250
H12 C15 1.108839
C13 C15 1.526919
C13 O23 1.450018
C13 C14 1.582567
C14 O18 1.430809
C14 C22 1.538810
C15 H16 1.108743
C15 H24 1.105219
O17 B21 1.557561
O17 H19 0.979365
O18 B21 1.442218
H20 C22 1.107284
B21 O23 1.533549
B21 C83 1.607481
C22 H25 1.108124
C22 H26 1.107335
P27 C75 1.874013
P27 C34 1.852342
P27 C58 1.864327
H28 C29 1.100304
C29 C31 1.400891
C29 C32 1.401643
H30 C31 1.101405
C31 C34 1.413580
C32 H33 1.100656
C32 C35 1.400637
C34 C36 1.424798
C35 C36 1.412379
C35 H37 1.100783
C36 C38 1.492136
C38 C39 1.411539
C38 C45 1.411332
C39 C41 1.402444
C39 H40 1.100541
C41 H48 1.100598
C41 C46 1.404230
H42 C44 1.100630
H43 C45 1.098890
C44 C45 1.402778
C44 C46 1.403837
C46 H47 1.100383
H49 C52 1.110500
H50 C53 1.109218
H51 C53 1.107965
C52 H54 1.113668
C52 C53 1.534074
C52 C55 1.533419
C53 C58 1.539245
C55 C60 1.531989
C55 H57 1.110391
C55 H56 1.112733
C58 H59 1.110706
C58 C61 1.542019
C60 H63 1.114005
C60 H64 1.109895
C60 C61 1.534561
C61 H65 1.107944
C61 H62 1.109058
H66 C69 1.109777
H67 C70 1.106653
H68 C70 1.109963
C69 C70 1.534044
C69 H71 1.113821
C69 C72 1.532947
C70 C75 1.542036
C72 H74 1.110390
C72 H73 1.112955
C72 C77 1.533995
C75 C78 1.539831
C75 H76 1.114660
C77 C78 1.534895
C77 H80 1.114812
C77 H81 1.110317
C78 H82 1.109327
C78 H79 1.110859
C83 C84 1.393505
C83 C85 1.429004
C84 C88 1.424018
C84 H95 1.102761
C85 H93 1.102194
C85 C86 1.387668
C86 C87 1.427023
C86 H94 1.102307
C87 C92 1.427285
C87 C88 1.441030
C88 C89 1.428042
C89 H97 1.101636
C89 C90 1.381822
C90 H98 1.099786
C90 C91 1.428529
C91 O99 1.364237
C91 C92 1.393489
C92 H96 1.098791
O99 C100 1.412647
C100 H102 1.106025
C100 H103 1.113992
C100 H101 1.113816

Solvation input

CPCM Dielectric -0.01812229Eh

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
B 1.9200
P 2.1200

Total SCF energy

Value Units
Total Energy -2458.52163867 Eh
Nuclear Repulsion 7649.63666907 Eh
Electronic Energy -10108.15830774 Eh
One Electron Energy -18654.18648273 Eh
Two Electron Energy 8546.02817499 Eh
Potential Energy -4828.85472249 Eh
Kinetic Energy 2370.33308382 Eh
Virial Ratio 2.03720513
MP2 Energy -2462.55000416 Eh
Dispersion correction -0.096318220 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -49.91366 47.59863 -2.31503
y -46.83437 47.46035 0.62598
z 97.40444 -97.39922 0.00521
μ [Debye] 6.09568

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2458.52163867 Eh
CPCM Dielectric -0.01812229 Eh
Nuclear Repulsion 7649.63666907 Eh
MP2 Energy -2462.55000416 Eh
Dispersion correction -0.096318220 Eh

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