GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-22-c5/3w-tbuxphos-22-c5-orcasp 3w-tbuxphos-22-c5-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3612
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C39H58BO5PPd
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 2.128510
Pd1 P31 2.291111
Pd1 C10 1.975183
O2 B4 1.357540
H3 O27 1.025992
B4 O6 1.401494
B4 O5 1.404208
O5 H29 0.977355
O6 H30 0.973831
O7 H9 0.986870
O7 H8 0.976713
C10 C12 1.426563
C10 C11 1.395155
C11 C15 1.429702
C11 H22 1.100741
C12 C13 1.388224
C12 H20 1.096280
C13 C14 1.424690
C13 H21 1.101977
C14 C19 1.424948
C14 C15 1.442644
C15 C16 1.426962
C16 H25 1.101363
C16 C17 1.387380
C17 C18 1.421721
C17 H26 1.100793
C18 H23 1.100572
C18 C19 1.387510
C19 H24 1.101620
O27 H28 0.981749
P31 C32 1.945620
P31 C45 1.918215
P31 C58 1.893987
C32 C37 1.541545
C32 C33 1.538873
C32 C41 1.532554
C33 H36 1.110545
C33 H34 1.105793
C33 H35 1.105577
C37 H39 1.105752
C37 H40 1.108758
C37 H38 1.110555
C41 H43 1.104233
C41 H44 1.106891
C41 H42 1.110878
C45 C46 1.535820
C45 C50 1.543974
C45 C54 1.533944
C46 H49 1.100550
C46 H48 1.110794
C46 H47 1.109498
C50 H53 1.108588
C50 H51 1.110233
C50 H52 1.103494
C54 H56 1.103101
C54 H57 1.106509
C54 H55 1.110831
C58 C104 1.420893
C58 C59 1.435002
C59 C60 1.508882
C59 C98 1.418792
C60 C87 1.428114
C60 C61 1.421587
C61 C62 1.408202
C61 C77 1.525149
C62 C63 1.402158
C62 H76 1.101350
C63 C64 1.521121
C63 C74 1.405205
C64 C65 1.539448
C64 C70 1.536715
C64 H69 1.112184
C65 H68 1.109519
C65 H67 1.110002
C65 H66 1.108598
C70 H72 1.109152
C70 H73 1.109723
C70 H71 1.108318
C74 C87 1.404883
C74 H75 1.100340
C77 C78 1.536590
C77 C83 1.540935
C77 H82 1.106584
C78 H80 1.107714
C78 H79 1.109340
C78 H81 1.108757
C83 H86 1.107111
C83 H84 1.109637
C83 H85 1.109761
C87 C88 1.529483
C88 C89 1.541861
C88 H97 1.107702
C88 C93 1.536907
C89 H91 1.109726
C89 H90 1.109718
C89 H92 1.106669
C93 H96 1.106698
C93 H94 1.109240
C93 H95 1.108822
C98 H99 1.100038
C98 C100 1.397121
C100 H101 1.100378
C100 C102 1.398844
C102 C104 1.396683
C102 H103 1.099918
C104 H105 1.098249

Solvation input

CPCM Dielectric -0.01878165Eh

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 -2384.90124183 Eh
Nuclear Repulsion 7428.31477169 Eh
Electronic Energy -9813.21601352 Eh
One Electron Energy -18110.64976868 Eh
Two Electron Energy 8297.43375516 Eh
Potential Energy -4681.99098912 Eh
Kinetic Energy 2297.08974729 Eh
Virial Ratio 2.03822728
MP2 Energy -2388.8606862 Eh
Dispersion correction -0.100349571 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 229.60497 -226.80641 2.79856
y 65.58171 -64.95096 0.63075
z 21.38268 -22.93842 -1.55574
μ [Debye] 8.29503

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2384.90124183 Eh
CPCM Dielectric -0.01878165 Eh
Nuclear Repulsion 7428.31477169 Eh
MP2 Energy -2388.8606862 Eh
Dispersion correction -0.100349571 Eh

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