GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-65-t4ob/3w-tbuxphos-65-t4ob-orcasp 3w-tbuxphos-65-t4ob-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3568
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C39H56BO4PPd
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 1.995833
Pd1 P28 2.282694
Pd1 O22 2.047731
O2 H4 0.978821
H3 C5 1.100742
C5 C7 1.419063
C5 C6 1.389101
C6 C10 1.422173
C6 H17 1.101310
C7 H15 1.100576
C7 C8 1.389313
C8 C9 1.421308
C8 H16 1.100987
C9 C10 1.439881
C9 C14 1.432207
C10 C11 1.431554
C11 H20 1.101418
C11 C12 1.381234
C12 C13 1.428428
C12 H21 1.097232
C13 H18 1.098753
C13 C14 1.405300
C14 H19 1.101596
O22 B23 1.341828
B23 O26 1.398418
B23 O24 1.404495
O24 H25 0.974031
O26 H27 0.973635
P28 C29 1.945002
P28 C86 1.935948
P28 C42 1.863278
C29 C38 1.538640
C29 C34 1.543467
C29 C30 1.539351
C30 H33 1.107509
C30 H31 1.110909
C30 H32 1.105088
C34 H37 1.105625
C34 H35 1.107325
C34 H36 1.111168
C38 H41 1.110650
C38 H40 1.105388
C38 H39 1.107000
C42 C47 1.426977
C42 C43 1.417495
C43 C44 1.398480
C43 H102 1.095509
C44 C45 1.399820
C44 H101 1.100282
C45 C46 1.397738
C45 H100 1.100462
C46 C47 1.418700
C46 H99 1.100351
C47 C48 1.508490
C48 C75 1.419577
C48 C49 1.427246
C49 C60 1.407654
C49 C50 1.529606
C50 C55 1.539922
C50 C51 1.538567
C50 H59 1.108020
C51 H53 1.110114
C51 H52 1.109123
C51 H54 1.107748
C55 H57 1.107326
C55 H56 1.110064
C55 H58 1.109554
C60 H61 1.101839
C60 C62 1.404465
C62 C63 1.524322
C62 C73 1.404669
C63 H64 1.112419
C63 C69 1.540595
C63 C65 1.535841
C65 H66 1.107566
C65 H68 1.109746
C65 H67 1.109039
C69 H71 1.109664
C69 H72 1.109976
C69 H70 1.108227
C73 C75 1.408103
C73 H74 1.101326
C75 C76 1.522587
C76 H77 1.106856
C76 C78 1.535098
C76 C82 1.539817
C78 H79 1.109570
C78 H80 1.108254
C78 H81 1.110060
C82 H84 1.110138
C82 H85 1.109652
C82 H83 1.108403
C86 C95 1.539652
C86 C87 1.540511
C86 C91 1.539178
C87 H88 1.106970
C87 H90 1.110527
C87 H89 1.104201
C91 H92 1.104289
C91 H94 1.111045
C91 H93 1.105944
C95 H97 1.108480
C95 H98 1.106255
C95 H96 1.111275

Solvation input

CPCM Dielectric -0.01569363Eh

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 -2308.64837083 Eh
Nuclear Repulsion 7345.93960357 Eh
Electronic Energy -9654.58797440 Eh
One Electron Energy -17844.64052987 Eh
Two Electron Energy 8190.05255547 Eh
Potential Energy -4529.66553957 Eh
Kinetic Energy 2221.01716874 Eh
Virial Ratio 2.03945544
MP2 Energy -2312.47988499 Eh
Dispersion correction -0.100348516 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 106.86671 -105.16465 1.70206
y 34.39669 -34.71523 -0.31854
z 28.77830 -28.23544 0.54286
μ [Debye] 4.61263

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2308.64837083 Eh
CPCM Dielectric -0.01569363 Eh
Nuclear Repulsion 7345.93960357 Eh
MP2 Energy -2312.47988499 Eh
Dispersion correction -0.100348516 Eh

Report data Creative Commons License
This HTML file Creative Commons License