GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-20-ts-t3-t4 3n-tbuxphos-20-ts-t3-t4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/877
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 2.126631
Pd1 H5 1.922050
Pd1 C7 2.198025
Pd1 O2 2.000086
Pd1 P24 2.341956
O2 H3 0.977624
O4 H6 0.983823
O4 H5 1.326800
H5 C7 1.340677
C7 C9 1.434425
C7 C8 1.399075
C8 C12 1.423976
C8 H19 1.100330
C9 H17 1.101641
C9 C10 1.385037
C10 C11 1.428732
C10 H18 1.101801
C11 C16 1.424881
C11 C12 1.444172
C12 C13 1.426653
C13 H22 1.101663
C13 C14 1.386537
C14 C15 1.421929
C14 H23 1.100521
C15 C16 1.388035
C15 H20 1.100728
C16 H21 1.101335
P24 C38 1.935302
P24 C51 1.868322
P24 C25 1.930167
C25 C26 1.540294
C25 C34 1.541372
C25 C30 1.539207
C26 H27 1.109083
C26 H28 1.111281
C26 H29 1.106022
C30 H31 1.105921
C30 H33 1.104414
C30 H32 1.111041
C34 H36 1.111026
C34 H35 1.108133
C34 H37 1.108117
C38 C43 1.537955
C38 C47 1.543984
C38 C39 1.536199
C39 H41 1.106616
C39 H42 1.111154
C39 H40 1.106510
C43 H44 1.107600
C43 H45 1.110936
C43 H46 1.106570
C47 H50 1.111284
C47 H49 1.106844
C47 H48 1.106231
C51 C97 1.416049
C51 C52 1.427109
C52 C53 1.503405
C52 C91 1.415729
C53 C54 1.426971
C53 C80 1.419607
C54 C70 1.529364
C54 C55 1.408982
C55 C56 1.406543
C55 H69 1.100471
C56 C57 1.521839
C56 C67 1.402999
C57 C63 1.537462
C57 C58 1.538843
C57 H62 1.112787
C58 H61 1.110022
C58 H59 1.109468
C58 H60 1.108356
C63 H66 1.109693
C63 H64 1.108081
C63 H65 1.109088
C67 C80 1.407849
C67 H68 1.101274
C70 C76 1.540984
C70 H75 1.108390
C70 C71 1.538091
C71 H72 1.109749
C71 H73 1.107369
C71 H74 1.108708
C76 H78 1.106508
C76 H79 1.109519
C76 H77 1.109941
C80 C81 1.522809
C81 C82 1.540905
C81 C86 1.533946
C81 H90 1.107575
C82 H84 1.109517
C82 H83 1.107992
C82 H85 1.110120
C86 H89 1.109367
C86 H88 1.109087
C86 H87 1.110249
C91 H92 1.100212
C91 C93 1.398551
C93 H94 1.100476
C93 C95 1.400312
C95 H96 1.100393
C95 C97 1.399657
C97 H98 1.095126

Solvation input

CPCM Dielectric -0.01551675Eh

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 -2132.93354528 Eh
Nuclear Repulsion 6458.35901965 Eh
Electronic Energy -8591.29256493 Eh
One Electron Energy -15828.22981863 Eh
Two Electron Energy 7236.93725370 Eh
Potential Energy -4178.72053060 Eh
Kinetic Energy 2045.78698532 Eh
Virial Ratio 2.04259806
MP2 Energy -2136.51612549 Eh
Dispersion correction -0.093115774 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 45.46323 -44.18815 1.27509
y 76.74944 -76.21171 0.53773
z -30.33318 30.17217 -0.16101
μ [Debye] 3.54116

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2132.93354528 Eh
CPCM Dielectric -0.01551675 Eh
Nuclear Repulsion 6458.35901965 Eh
MP2 Energy -2136.51612549 Eh
Dispersion correction -0.093115774 Eh

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