GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-07-ts-c2-c3/3y-me4tbuxphos-07-ts-c2-c3-orcasp 3y-me4tbuxphos-07-ts-c2-c3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3392
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H66BO5PPd
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 P31 2.285168
Pd1 O7 2.181006
Pd1 C17 1.975857
O2 H3 0.973425
O2 B4 1.500387
B4 O6 1.463849
B4 O7 1.536355
B4 O5 1.441643
O5 H29 0.972012
O6 H30 0.973663
O7 H8 0.975119
O9 H10 0.976773
O9 H11 1.007615
H12 C14 1.098082
H13 C15 1.102208
C14 C17 1.429774
C14 C15 1.388705
C15 C18 1.424764
H16 C19 1.101638
C17 C20 1.394271
C18 C19 1.425297
C18 C21 1.442383
C19 C22 1.387503
C20 H24 1.101757
C20 C21 1.427662
C21 C25 1.426818
C22 H23 1.100624
C22 C26 1.421825
C25 C26 1.387181
C25 H27 1.101757
C26 H28 1.100882
P31 C32 1.956334
P31 C45 1.944901
P31 C58 1.927686
C32 C41 1.545152
C32 C37 1.528337
C32 C33 1.535013
C33 H34 1.099776
C33 H35 1.110695
C33 H36 1.105878
C37 H40 1.106528
C37 H38 1.100821
C37 H39 1.110928
C41 H43 1.110816
C41 H42 1.102576
C41 H44 1.108113
C45 C46 1.537904
C45 C54 1.535406
C45 C50 1.538097
C46 H49 1.105315
C46 H47 1.104085
C46 H48 1.110596
C50 H51 1.106171
C50 H53 1.105405
C50 H52 1.110375
C54 H57 1.110951
C54 H55 1.106533
C54 H56 1.101903
C58 C59 1.446261
C58 C113 1.437507
C59 C98 1.422870
C59 C60 1.510085
C60 C87 1.434017
C60 C61 1.428209
C61 C77 1.534870
C61 C62 1.410133
C62 H76 1.102022
C62 C63 1.399860
C63 C64 1.520757
C63 C74 1.405018
C64 C70 1.539282
C64 C65 1.536936
C64 H69 1.112206
C65 H66 1.108348
C65 H68 1.109217
C65 H67 1.109737
C70 H71 1.109493
C70 H72 1.109921
C70 H73 1.108503
C74 C87 1.404207
C74 H75 1.099415
C77 H86 1.108784
C77 C82 1.541060
C77 C78 1.545759
C78 H79 1.109387
C78 H80 1.109387
C78 H81 1.103509
C82 H85 1.108891
C82 H83 1.102975
C82 H84 1.109341
C87 C88 1.531354
C88 H93 1.108165
C88 C94 1.535141
C88 C89 1.540442
C89 H92 1.105233
C89 H90 1.109865
C89 H91 1.109136
C94 H97 1.108494
C94 H95 1.106423
C94 H96 1.109821
C98 C103 1.418396
C98 C99 1.512249
C99 H101 1.109011
C99 H100 1.109243
C99 H102 1.102197
C103 C104 1.510193
C103 C108 1.406165
C104 H107 1.112385
C104 H105 1.104707
C104 H106 1.106264
C108 C109 1.510861
C108 C113 1.426945
C109 H112 1.102654
C109 H110 1.109558
C109 H111 1.110096
C113 C114 1.510932
C114 H115 1.108073
C114 H117 1.109702
C114 H116 1.108563

Solvation input

CPCM Dielectric -0.01880131Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2541.57678689 Eh
Nuclear Repulsion 8521.16202316 Eh
Electronic Energy -11062.73881005 Eh
One Electron Energy -20505.23885005 Eh
Two Electron Energy 9442.50004000 Eh
Potential Energy -4994.69182127 Eh
Kinetic Energy 2453.11503438 Eh
Virial Ratio 2.03606099
MP2 Energy -2545.87048801 Eh
Dispersion correction -0.111922624 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -183.71566 181.33065 -2.38501
y 103.39362 -100.81780 2.57582
z -5.79315 6.16633 0.37318
μ [Debye] 8.97308

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2541.57678689 Eh
CPCM Dielectric -0.01880131 Eh
Nuclear Repulsion 8521.16202316 Eh
MP2 Energy -2545.87048801 Eh
Dispersion correction -0.111922624 Eh

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