GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-11-c4 3n-tbuxphos-11-c4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/886
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C39H55O2PPd
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 O4 2.046841
Pd1 P24 2.350054
Pd1 O2 1.990014
O2 H3 0.983198
O4 H5 0.978598
H6 C7 1.098659
C7 C8 1.405210
C7 C9 1.428071
C8 H19 1.099002
C8 C12 1.437754
C9 C10 1.381879
C9 H17 1.098334
C10 H18 1.101563
C10 C11 1.432755
C11 C16 1.422958
C11 C12 1.439434
C12 C13 1.421355
C13 C14 1.390035
C13 H22 1.101136
C14 C15 1.418397
C14 H23 1.100437
C15 C16 1.390003
C15 H20 1.100561
C16 H21 1.101374
P24 C25 1.953504
P24 C38 1.923074
P24 C51 1.871866
C25 C34 1.542369
C25 C26 1.541094
C25 C30 1.546329
C26 H29 1.106323
C26 H28 1.110735
C26 H27 1.105627
C30 H32 1.107391
C30 H33 1.111122
C30 H31 1.105133
C34 H37 1.106357
C34 H35 1.104827
C34 H36 1.111312
C38 C39 1.536930
C38 C43 1.530376
C38 C47 1.536088
C39 H40 1.106857
C39 H41 1.111365
C39 H42 1.103045
C43 H45 1.104503
C43 H44 1.102984
C43 H46 1.110322
C47 H48 1.106435
C47 H50 1.110212
C47 H49 1.104866
C51 C97 1.417241
C51 C52 1.429870
C52 C53 1.508626
C52 C91 1.417970
C53 C54 1.425088
C53 C80 1.430059
C54 C55 1.410054
C54 C70 1.530961
C55 C56 1.401128
C55 H69 1.099447
C56 C57 1.524781
C56 C67 1.405261
C57 C63 1.541325
C57 H62 1.113442
C57 C58 1.532024
C58 H61 1.108597
C58 H60 1.108513
C58 H59 1.110376
C63 H65 1.109585
C63 H64 1.108345
C63 H66 1.109679
C67 C80 1.404031
C67 H68 1.099070
C70 C76 1.542187
C70 H75 1.109568
C70 C71 1.537911
C71 H73 1.105010
C71 H74 1.109080
C71 H72 1.109502
C76 H79 1.109651
C76 H78 1.109806
C76 H77 1.106263
C80 C81 1.527992
C81 H90 1.108569
C81 C82 1.541749
C81 C86 1.536879
C82 H84 1.110224
C82 H85 1.105539
C82 H83 1.109678
C86 H89 1.110608
C86 H88 1.109596
C86 H87 1.108561
C91 H92 1.099335
C91 C93 1.397363
C93 H94 1.100486
C93 C95 1.399482
C95 C97 1.398239
C95 H96 1.100315
C97 H98 1.095231

Solvation input

CPCM Dielectric -0.01561526Eh

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
P 2.1200

Total SCF energy

Value Units
Total Energy -2132.94261609 Eh
Nuclear Repulsion 6599.86846835 Eh
Electronic Energy -8732.81108444 Eh
One Electron Energy -16111.47514194 Eh
Two Electron Energy 7378.66405750 Eh
Potential Energy -4178.78968522 Eh
Kinetic Energy 2045.84706913 Eh
Virial Ratio 2.04257188
MP2 Energy -2136.52674854 Eh
Dispersion correction -0.096451755 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 36.55705 -38.08476 -1.52771
y -15.12714 14.09513 -1.03202
z 115.29069 -112.93829 2.35240
μ [Debye] 7.59685

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2132.94261609 Eh
CPCM Dielectric -0.01561526 Eh
Nuclear Repulsion 6599.86846835 Eh
MP2 Energy -2136.52674854 Eh
Dispersion correction -0.096451755 Eh

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