GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-59-t2-2h2o/3w-tbuxphos-59-t2-2h2o-orcasp 3w-tbuxphos-59-t2-2h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3580
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 2.252528
Pd1 C12 2.018418
Pd1 O7 2.036686
Pd1 P34 2.473140
O2 B4 1.387396
O2 H3 1.035090
B4 O6 1.374841
B4 O31 1.373682
O5 H33 0.983665
O5 H29 1.018897
O6 H30 0.977957
O7 H8 0.979021
O9 H11 0.972769
O9 H10 1.036502
C12 C13 1.393528
C12 C14 1.431511
C13 C17 1.431394
C13 H24 1.100573
C14 C15 1.387656
C14 H22 1.099230
C15 H23 1.102305
C15 C16 1.426037
C16 C21 1.424906
C16 C17 1.441408
C17 C18 1.426042
C18 H27 1.101459
C18 C19 1.387723
C19 C20 1.421377
C19 H28 1.100792
C20 C21 1.387927
C20 H25 1.100622
C21 H26 1.101609
O31 H32 0.972932
P34 C92 1.930756
P34 C35 1.934927
P34 C48 1.873351
C35 C44 1.540208
C35 C40 1.537123
C35 C36 1.537435
C36 H39 1.110703
C36 H38 1.103927
C36 H37 1.107592
C40 H41 1.105766
C40 H43 1.105909
C40 H42 1.111354
C44 H47 1.105208
C44 H46 1.111108
C44 H45 1.107243
C48 C53 1.428077
C48 C49 1.416680
C49 C50 1.399336
C49 H107 1.094267
C50 H106 1.100478
C50 C51 1.400184
C51 C52 1.397936
C51 H105 1.100566
C52 C53 1.416353
C52 H108 1.100017
C53 C54 1.503048
C54 C55 1.423271
C54 C81 1.422034
C55 C66 1.404292
C55 C56 1.525826
C56 H65 1.108990
C56 C61 1.541709
C56 C57 1.533327
C57 H59 1.109579
C57 H60 1.105737
C57 H58 1.109104
C61 H63 1.109802
C61 H62 1.107252
C61 H64 1.109872
C66 H67 1.100590
C66 C68 1.405874
C68 C69 1.523196
C68 C79 1.404296
C69 H78 1.112158
C69 C70 1.540588
C69 C74 1.531288
C70 H73 1.110197
C70 H72 1.108234
C70 H71 1.109531
C74 H75 1.107492
C74 H77 1.108167
C74 H76 1.110454
C79 H80 1.099231
C79 C81 1.409651
C81 C82 1.528429
C82 C88 1.541722
C82 C84 1.536462
C82 H83 1.108569
C84 H85 1.106535
C84 H87 1.109058
C84 H86 1.109997
C88 H90 1.109950
C88 H89 1.106501
C88 H91 1.109777
C92 C101 1.539520
C92 C97 1.542241
C92 C93 1.536798
C93 H95 1.111507
C93 H94 1.105902
C93 H96 1.106758
C97 H98 1.105832
C97 H100 1.111947
C97 H99 1.105342
C101 H104 1.111494
C101 H102 1.107846
C101 H103 1.108290

Solvation input

CPCM Dielectric -0.01547490Eh

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
C 1.8500
P 2.1200

Total SCF energy

Value Units
Total Energy -2461.14615373 Eh
Nuclear Repulsion 7983.25715308 Eh
Electronic Energy -10444.40330681 Eh
One Electron Energy -19328.24988176 Eh
Two Electron Energy 8883.84657495 Eh
Potential Energy -4834.38905202 Eh
Kinetic Energy 2373.24289829 Eh
Virial Ratio 2.03703930
MP2 Energy -2465.22531628 Eh
Dispersion correction -0.104992172 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.42219 13.56889 -1.85330
y -81.22839 81.20554 -0.02286
z 17.42148 -16.97298 0.44850
μ [Debye] 4.84704

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2461.14615373 Eh
CPCM Dielectric -0.0154749 Eh
Nuclear Repulsion 7983.25715308 Eh
MP2 Energy -2465.22531628 Eh
Dispersion correction -0.104992172 Eh

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