GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-60-t3ob 3p-me4tbuxphos-60-t3ob-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/761
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C33H56BO4PPd
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 2.006215
Pd1 O4 2.106128
Pd1 O8 2.215183
Pd1 P10 2.257992
O2 H3 0.979287
O4 B5 1.334054
B5 O6 1.382070
B5 O8 1.448521
O6 H7 0.974148
O8 H9 0.977782
P10 C11 1.973475
P10 C84 1.927842
P10 C24 1.906764
C11 C20 1.544522
C11 C16 1.549585
C11 C12 1.538185
C12 H15 1.106577
C12 H13 1.111056
C12 H14 1.106493
C16 H17 1.111273
C16 H19 1.106632
C16 H18 1.104171
C20 H22 1.103655
C20 H21 1.110099
C20 H23 1.105908
C24 C79 1.425373
C24 C25 1.439104
C25 C64 1.424869
C25 C26 1.510927
C26 C53 1.430816
C26 C27 1.429902
C27 C28 1.533078
C27 C38 1.406931
C28 C33 1.541854
C28 C29 1.535661
C28 H37 1.108196
C29 H31 1.105564
C29 H30 1.108884
C29 H32 1.110420
C33 H34 1.109610
C33 H35 1.110023
C33 H36 1.104069
C38 H39 1.096661
C38 C40 1.404099
C40 C51 1.405459
C40 C41 1.527175
C41 C46 1.542118
C41 H50 1.113971
C41 C42 1.531657
C42 H45 1.108413
C42 H43 1.108208
C42 H44 1.109239
C46 H47 1.109392
C46 H48 1.110171
C46 H49 1.110333
C51 C53 1.405927
C51 H52 1.102209
C53 C54 1.531380
C54 C56 1.543259
C54 C60 1.538817
C54 H55 1.108620
C56 H58 1.103043
C56 H59 1.110014
C56 H57 1.109480
C60 H62 1.109492
C60 H61 1.109788
C60 H63 1.110975
C64 C69 1.419112
C64 C65 1.512721
C65 H68 1.108682
C65 H66 1.109733
C65 H67 1.101669
C69 C70 1.509622
C69 C74 1.408757
C70 H72 1.112141
C70 H73 1.103892
C70 H71 1.107136
C74 C79 1.420715
C74 C75 1.511189
C75 H76 1.109824
C75 H77 1.102729
C75 H78 1.110610
C79 C80 1.501376
C80 H83 1.111650
C80 H82 1.106930
C80 H81 1.091665
C84 C93 1.539392
C84 C89 1.540116
C84 C85 1.536745
C85 H87 1.104159
C85 H86 1.110843
C85 H88 1.105562
C89 H92 1.107780
C89 H91 1.107014
C89 H90 1.111032
C93 H96 1.111018
C93 H95 1.103422
C93 H94 1.108177

Solvation input

CPCM Dielectric -0.01201427Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
B 1.9200
P 2.1200
C 1.8500

Total SCF energy

Value Units
Total Energy -2080.63792897 Eh
Nuclear Repulsion 6256.81529199 Eh
Electronic Energy -8337.45322097 Eh
One Electron Energy -15362.35832792 Eh
Two Electron Energy 7024.90510695 Eh
Potential Energy -4074.67364042 Eh
Kinetic Energy 1994.03571145 Eh
Virial Ratio 2.04343063
MP2 Energy -2084.08689117 Eh
Dispersion correction -0.091750100 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 53.12481 -51.58485 1.53997
y 137.37100 -135.94842 1.42258
z 18.75002 -18.03100 0.71902
μ [Debye] 5.63352

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2080.63792897 Eh
CPCM Dielectric -0.01201427 Eh
Nuclear Repulsion 6256.81529199 Eh
MP2 Energy -2084.08689117 Eh
Dispersion correction -0.091750100 Eh

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