GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-09-c3 3n-tbuxphos-09-c3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/888
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 2.055487
Pd1 C7 1.984569
Pd1 P24 2.319364
O2 H3 0.983476
O2 H6 1.029545
O4 H5 0.976159
C7 C9 1.434471
C7 C8 1.390555
C8 H19 1.097438
C8 C12 1.428218
C9 H17 1.100141
C9 C10 1.388287
C10 C11 1.424904
C10 H18 1.102156
C11 C16 1.425192
C11 C12 1.441842
C12 C13 1.426750
C13 C14 1.387334
C13 H22 1.101721
C14 C15 1.421779
C14 H23 1.100896
C15 H20 1.100648
C15 C16 1.387628
C16 H21 1.101696
P24 C25 1.939226
P24 C51 1.879072
P24 C38 1.942637
C25 C30 1.536239
C25 C34 1.542025
C25 C26 1.537862
C26 H29 1.110812
C26 H28 1.107426
C26 H27 1.106579
C30 H33 1.111100
C30 H32 1.106273
C30 H31 1.106477
C34 H36 1.111012
C34 H35 1.106766
C34 H37 1.108603
C38 C43 1.539820
C38 C39 1.538494
C38 C47 1.540488
C39 H40 1.108799
C39 H41 1.102572
C39 H42 1.110768
C43 H45 1.107731
C43 H44 1.110417
C43 H46 1.102872
C47 H48 1.104893
C47 H49 1.110889
C47 H50 1.105142
C51 C60 1.427897
C51 C52 1.417135
C52 H53 1.093727
C52 C54 1.399116
C54 C56 1.399921
C54 H55 1.100368
C56 H59 1.100436
C56 C57 1.397461
C57 H58 1.100123
C57 C60 1.417536
C60 C61 1.503831
C61 C88 1.427495
C61 C62 1.422275
C62 C73 1.405912
C62 C63 1.524479
C63 C64 1.540790
C63 C68 1.533095
C63 H72 1.108315
C64 H66 1.106099
C64 H65 1.109644
C64 H67 1.109902
C68 H69 1.109645
C68 H71 1.107115
C68 H70 1.108889
C73 H87 1.098599
C73 C74 1.402767
C74 C75 1.405419
C74 C77 1.520186
C75 H76 1.100037
C75 C88 1.410184
C77 C82 1.541949
C77 H86 1.112194
C77 C78 1.534361
C78 H79 1.109927
C78 H81 1.108672
C78 H80 1.108825
C82 H83 1.110904
C82 H85 1.108949
C82 H84 1.109720
C88 C89 1.529982
C89 C91 1.539446
C89 H90 1.108253
C89 C95 1.540107
C91 H93 1.106742
C91 H94 1.108841
C91 H92 1.109688
C95 H97 1.109914
C95 H96 1.109516
C95 H98 1.106637

Solvation input

CPCM Dielectric -0.01595526Eh

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 -2132.97530452 Eh
Nuclear Repulsion 6450.97693669 Eh
Electronic Energy -8583.95224121 Eh
One Electron Energy -15813.18640695 Eh
Two Electron Energy 7229.23416575 Eh
Potential Energy -4178.84352884 Eh
Kinetic Energy 2045.86822431 Eh
Virial Ratio 2.04257707
MP2 Energy -2136.56083262 Eh
Dispersion correction -0.094632775 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 63.84323 -61.50239 2.34084
y -26.37547 27.23292 0.85746
z -54.78048 53.63387 -1.14662
μ [Debye] 6.97468

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2132.97530452 Eh
CPCM Dielectric -0.01595526 Eh
Nuclear Repulsion 6450.97693669 Eh
MP2 Energy -2136.56083262 Eh
Dispersion correction -0.094632775 Eh

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