GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-69-t4ob-1h2o 3p-me4tbuxphos-69-t4ob-1h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/752
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C33H60BO6PPd
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 2.085464
Pd1 O4 2.136384
Pd1 O6 2.018531
Pd1 P16 2.281011
O2 H15 0.983347
O2 B3 1.595448
B3 O8 1.399605
B3 O5 1.429680
B3 O4 1.566110
O4 H11 0.981337
O5 H12 0.972713
O6 H7 0.977644
O8 H10 0.992687
H9 O13 0.974391
O13 H14 1.005871
P16 C90 1.964250
P16 C17 1.930293
P16 C30 1.902925
C17 C18 1.541028
C17 C22 1.539623
C17 C26 1.536439
C18 H19 1.110892
C18 H21 1.106124
C18 H20 1.103954
C22 H25 1.106122
C22 H24 1.110818
C22 H23 1.108622
C26 H28 1.103911
C26 H27 1.110829
C26 H29 1.105503
C30 C85 1.424469
C30 C31 1.436358
C31 C32 1.425082
C31 C47 1.509013
C32 C33 1.515422
C32 C37 1.419872
C33 H34 1.110012
C33 H35 1.108554
C33 H36 1.101590
C37 C38 1.509227
C37 C42 1.410388
C38 H39 1.103625
C38 H40 1.111955
C38 H41 1.107489
C42 C85 1.421373
C42 C43 1.510998
C43 H45 1.110384
C43 H46 1.109932
C43 H44 1.102677
C47 C48 1.428656
C47 C74 1.431017
C48 C59 1.408087
C48 C49 1.529883
C49 H58 1.106332
C49 C54 1.536488
C49 C50 1.539226
C50 H51 1.109233
C50 H52 1.109498
C50 H53 1.104314
C54 H56 1.109388
C54 H55 1.109972
C54 H57 1.108125
C59 H60 1.099546
C59 C61 1.406972
C61 C72 1.403219
C61 C62 1.521003
C62 C63 1.538161
C62 H67 1.111505
C62 C68 1.538427
C63 H65 1.108744
C63 H64 1.111061
C63 H66 1.109494
C68 H70 1.110130
C68 H69 1.109327
C68 H71 1.108741
C72 C74 1.410193
C72 H73 1.100036
C74 C75 1.533009
C75 C81 1.538713
C75 C76 1.540656
C75 H80 1.107794
C76 H79 1.109920
C76 H78 1.104897
C76 H77 1.109378
C81 H83 1.108521
C81 H84 1.109479
C81 H82 1.107524
C85 C86 1.501767
C86 H89 1.111727
C86 H87 1.106774
C86 H88 1.092931
C90 C99 1.543485
C90 C91 1.547848
C90 C95 1.537045
C91 H94 1.110900
C91 H93 1.105833
C91 H92 1.103142
C95 H96 1.105513
C95 H97 1.107505
C95 H98 1.110596
C99 H102 1.109896
C99 H100 1.105511
C99 H101 1.104054

Solvation input

CPCM Dielectric -0.01641919Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2233.17218935 Eh
Nuclear Repulsion 6945.55492925 Eh
Electronic Energy -9178.72711860 Eh
One Electron Energy -16947.97969047 Eh
Two Electron Energy 7769.25257187 Eh
Potential Energy -4379.27706393 Eh
Kinetic Energy 2146.10487458 Eh
Virial Ratio 2.04056993
MP2 Energy -2236.86993201 Eh
Dispersion correction -0.097420020 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 65.86513 -63.17249 2.69264
y -116.06880 113.24953 -2.81927
z 19.15944 -19.70602 -0.54658
μ [Debye] 10.00621

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2233.17218935 Eh
CPCM Dielectric -0.01641919 Eh
Nuclear Repulsion 6945.55492925 Eh
MP2 Energy -2236.86993201 Eh
Dispersion correction -0.097420020 Eh

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