GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-68-ts-t4ob-t4-4mps/3w-tbuxphos-68-ts-t4ob-t4-4mps-orcasp 3w-tbuxphos-68-ts-t4ob-t4-4mps-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3562
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 O25 2.057613
Pd1 P31 2.301519
Pd1 O2 1.988726
O2 H4 0.978830
H3 C5 1.100644
C5 C6 1.389641
C5 C7 1.418578
C6 C10 1.421761
C6 H17 1.101249
C7 H15 1.100500
C7 C8 1.389773
C8 C9 1.420781
C8 H16 1.101298
C9 C14 1.435379
C9 C10 1.438421
C10 C11 1.431733
C11 H20 1.101560
C11 C12 1.381373
C12 H21 1.097135
C12 C13 1.427045
C13 H18 1.102441
C13 C14 1.405577
C14 H19 1.099462
H22 O24 0.976142
H23 O25 1.237576
H23 O24 1.213358
O24 B26 1.762471
O25 B26 1.474238
B26 O29 1.411892
B26 O28 1.426965
H27 O28 0.972827
O29 H30 0.971162
P31 C32 1.951370
P31 C45 1.866285
P31 C93 1.937378
C32 C37 1.539814
C32 C33 1.538989
C32 C41 1.542422
C33 H35 1.106662
C33 H34 1.105506
C33 H36 1.110616
C37 H40 1.110869
C37 H38 1.107090
C37 H39 1.104636
C41 H42 1.110988
C41 H43 1.107795
C41 H44 1.104568
C45 C46 1.417852
C45 C54 1.426995
C46 H47 1.094986
C46 C48 1.398313
C48 C50 1.399728
C48 H49 1.100263
C50 C52 1.397340
C50 H51 1.100409
C52 H53 1.100092
C52 C54 1.418415
C54 C55 1.505498
C55 C56 1.428598
C55 C82 1.417746
C56 C67 1.405546
C56 C57 1.530046
C57 C58 1.538521
C57 H66 1.108447
C57 C62 1.539878
C58 H60 1.109117
C58 H61 1.110098
C58 H59 1.107693
C62 H65 1.107174
C62 H63 1.109562
C62 H64 1.110073
C67 H68 1.102025
C67 C69 1.406785
C69 C70 1.524819
C69 C80 1.401998
C70 C72 1.541256
C70 H71 1.114250
C70 C76 1.532847
C72 H75 1.109813
C72 H73 1.108114
C72 H74 1.109559
C76 H79 1.109537
C76 H78 1.108320
C76 H77 1.108838
C80 C82 1.408849
C80 H81 1.098115
C82 C83 1.521553
C83 C85 1.540531
C83 C89 1.532457
C83 H84 1.106192
C85 H87 1.107434
C85 H88 1.110092
C85 H86 1.109633
C89 H90 1.107787
C89 H92 1.110640
C89 H91 1.106558
C93 C94 1.539899
C93 C102 1.538289
C93 C98 1.541091
C94 H97 1.105870
C94 H95 1.110868
C94 H96 1.103871
C98 H101 1.106638
C98 H100 1.111275
C98 H99 1.106030
C102 H105 1.104359
C102 H103 1.111531
C102 H104 1.108096

Solvation input

CPCM Dielectric -0.01733560Eh

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 -2384.85078467 Eh
Nuclear Repulsion 7697.64285298 Eh
Electronic Energy -10082.49363765 Eh
One Electron Energy -18652.05566584 Eh
Two Electron Energy 8569.56202819 Eh
Potential Energy -4681.86785346 Eh
Kinetic Energy 2297.01706879 Eh
Virial Ratio 2.03823816
MP2 Energy -2388.81123883 Eh
Dispersion correction -0.102378691 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 85.74491 -84.42955 1.31536
y 62.33785 -60.92270 1.41515
z 14.53842 -15.83835 -1.29993
μ [Debye] 5.91897

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2384.85078467 Eh
CPCM Dielectric -0.0173356 Eh
Nuclear Repulsion 7697.64285298 Eh
MP2 Energy -2388.81123883 Eh
Dispersion correction -0.102378691 Eh

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