GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-70-t4ob-2h2o/3w-tbuxphos-70-t4ob-2h2o-orcasp 3w-tbuxphos-70-t4ob-2h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3558
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C39H60BO6PPd
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 1.989658
Pd1 P34 2.283955
Pd1 O27 2.073775
O2 H4 0.979859
H3 C5 1.099041
C5 C6 1.381913
C5 C7 1.429429
C6 H17 1.099820
C6 C10 1.430910
C7 C8 1.404818
C7 H15 1.099774
C8 H16 1.099659
C8 C9 1.432669
C9 C14 1.421094
C9 C10 1.437779
C10 C11 1.421938
C11 H20 1.101153
C11 C12 1.389249
C12 H21 1.100678
C12 C13 1.419118
C13 C14 1.389396
C13 H18 1.100511
C14 H19 1.100833
O22 H23 0.974628
O22 B25 1.405159
H24 O26 1.006105
B25 O27 1.370408
B25 O26 1.371573
O28 H29 0.974675
O28 H31 1.007941
H30 O32 0.974911
O32 H33 1.030853
P34 C96 1.941034
P34 C35 1.948091
P34 C48 1.865508
C35 C36 1.543029
C35 C40 1.538377
C35 C44 1.539610
C36 H39 1.107348
C36 H37 1.111287
C36 H38 1.105666
C40 H42 1.110475
C40 H43 1.105697
C40 H41 1.107138
C44 H46 1.110816
C44 H47 1.104568
C44 H45 1.107246
C48 C49 1.418417
C48 C57 1.427399
C49 C51 1.397992
C49 H50 1.095479
C51 C53 1.399537
C51 H52 1.100228
C53 H54 1.100378
C53 C55 1.397116
C55 C57 1.420407
C55 H56 1.100278
C57 C58 1.511639
C58 C85 1.419920
C58 C59 1.429314
C59 C70 1.406452
C59 C60 1.528862
C60 C65 1.538526
C60 C61 1.539087
C60 H69 1.108153
C61 H63 1.110261
C61 H64 1.107862
C61 H62 1.109261
C65 H68 1.110059
C65 H67 1.109450
C65 H66 1.107767
C70 H71 1.101614
C70 C72 1.405040
C72 C73 1.523038
C72 C83 1.403358
C73 C79 1.539095
C73 H74 1.112120
C73 C75 1.537018
C75 H76 1.109212
C75 H77 1.110090
C75 H78 1.107913
C79 H80 1.109919
C79 H82 1.109498
C79 H81 1.108204
C83 C85 1.407554
C83 H84 1.100720
C85 C86 1.520926
C86 H87 1.107351
C86 C88 1.538545
C86 C92 1.533934
C88 H91 1.109419
C88 H89 1.107679
C88 H90 1.110170
C92 H94 1.109944
C92 H93 1.108704
C92 H95 1.106769
C96 C97 1.538133
C96 C101 1.537963
C96 C105 1.540144
C97 H100 1.106471
C97 H98 1.110963
C97 H99 1.103208
C101 H102 1.103685
C101 H104 1.111268
C101 H103 1.108302
C105 H108 1.105650
C105 H106 1.110883
C105 H107 1.103505

Solvation input

CPCM Dielectric -0.01825034Eh

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 -2461.15980446 Eh
Nuclear Repulsion 8010.60027280 Eh
Electronic Energy -10471.76007726 Eh
One Electron Energy -19382.01395883 Eh
Two Electron Energy 8910.25388157 Eh
Potential Energy -4834.29273603 Eh
Kinetic Energy 2373.13293157 Eh
Virial Ratio 2.03709311
MP2 Energy -2465.24001491 Eh
Dispersion correction -0.104674492 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 106.54952 -104.05271 2.49681
y 35.59429 -35.77108 -0.17679
z 5.73663 -4.48191 1.25472
μ [Debye] 7.11687

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2461.15980446 Eh
CPCM Dielectric -0.01825034 Eh
Nuclear Repulsion 8010.6002728 Eh
MP2 Energy -2465.24001491 Eh
Dispersion correction -0.104674492 Eh

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