GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-82-ts-t2-t3-4mps/3w-tbuxphos-82-ts-t2-t3-4mps-orcasp 3w-tbuxphos-82-ts-t2-t3-4mps-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3534
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 C2 2.009995
Pd1 O19 1.999354
Pd1 O21 2.162695
Pd1 P31 2.494906
C2 C17 1.435041
C2 C3 1.396824
C3 C5 1.429600
C3 H4 1.102508
C5 C14 1.444780
C5 C6 1.428441
C6 C8 1.386750
C6 H7 1.101602
C8 H9 1.100720
C8 C10 1.422226
C10 C12 1.387024
C10 H11 1.100479
C12 H13 1.101452
C12 C14 1.426030
C14 C15 1.424799
C15 H16 1.102102
C15 C17 1.390621
C17 H18 1.101687
O19 H20 0.977053
O21 B26 1.800448
O21 H24 1.303564
O21 H22 0.984310
O23 H25 0.981783
O23 H24 1.168981
O23 B26 1.560659
B26 O27 1.385305
B26 O29 1.379845
O27 H28 0.972656
O29 H30 0.980386
P31 C32 1.938030
P31 C91 1.938263
P31 C45 1.874782
C32 C41 1.541889
C32 C33 1.538096
C32 C37 1.536403
C33 H34 1.111524
C33 H36 1.104996
C33 H35 1.107380
C37 H38 1.111470
C37 H40 1.105890
C37 H39 1.106543
C41 H44 1.105729
C41 H42 1.111759
C41 H43 1.106808
C45 C46 1.416328
C45 C52 1.427206
C46 H47 1.094231
C46 C48 1.399808
C48 H105 1.100458
C48 C49 1.400164
C49 H104 1.100477
C49 C50 1.398298
C50 H51 1.100136
C50 C52 1.415977
C52 C53 1.504110
C53 C54 1.428333
C53 C80 1.422798
C54 C55 1.532078
C54 C65 1.412447
C55 C56 1.537774
C55 C60 1.541189
C55 H64 1.109124
C56 H59 1.107372
C56 H58 1.109663
C56 H57 1.108994
C60 H62 1.109825
C60 H61 1.109437
C60 H63 1.105941
C65 H66 1.099195
C65 C67 1.403277
C67 C68 1.523749
C67 C78 1.407064
C68 C69 1.533072
C68 C73 1.541036
C68 H77 1.113711
C69 H70 1.109860
C69 H71 1.108615
C69 H72 1.107293
C73 H75 1.109514
C73 H76 1.108218
C73 H74 1.109884
C78 C80 1.404902
C78 H79 1.101456
C80 C81 1.523178
C81 H82 1.107167
C81 C87 1.541510
C81 C83 1.533011
C83 H85 1.109797
C83 H84 1.108196
C83 H86 1.108828
C87 H88 1.107725
C87 H89 1.110115
C87 H90 1.109378
C91 C92 1.538896
C91 C96 1.541948
C91 C100 1.541235
C92 H93 1.105086
C92 H95 1.111143
C92 H94 1.105765
C96 H97 1.108123
C96 H99 1.111159
C96 H98 1.107835
C100 H103 1.111435
C100 H102 1.107510
C100 H101 1.109447

Solvation input

CPCM Dielectric -0.01753045Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
C 1.8500
H 1.2000
O 2.2940
B 1.9200
P 2.1200

Total SCF energy

Value Units
Total Energy -2384.83385522 Eh
Nuclear Repulsion 7610.39702461 Eh
Electronic Energy -9995.23087983 Eh
One Electron Energy -18475.93145348 Eh
Two Electron Energy 8480.70057366 Eh
Potential Energy -4681.80674153 Eh
Kinetic Energy 2296.97288631 Eh
Virial Ratio 2.03825076
MP2 Energy -2388.78805904 Eh
Dispersion correction -0.101694143 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -51.85308 50.38267 -1.47041
y -97.30652 96.25856 -1.04796
z 28.36154 -27.55892 0.80262
μ [Debye] 5.02257

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2384.83385522 Eh
CPCM Dielectric -0.01753045 Eh
Nuclear Repulsion 7610.39702461 Eh
MP2 Energy -2388.78805904 Eh
Dispersion correction -0.101694143 Eh

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