GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-07-ts-c2-c3 3o-tbubrettphos-07-ts-c2-c3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/835
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H62BO7PPd
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 2.275157
Pd1 O7 2.206727
Pd1 C17 1.970556
O2 H3 0.974444
O2 B4 1.486398
B4 O5 1.431829
B4 O7 1.539598
B4 O6 1.484647
O5 H29 0.971452
O6 H30 0.973662
O7 H8 0.975413
O9 H10 1.010196
O9 H11 0.976041
H12 C14 1.099881
H13 C15 1.101956
C14 C15 1.387319
C14 C17 1.434474
C15 C18 1.425469
H16 C19 1.101590
C17 C20 1.389767
C18 C19 1.424952
C18 C21 1.441679
C19 C22 1.388313
C20 H24 1.096181
C20 C21 1.427661
C21 C25 1.426411
C22 C26 1.421574
C22 H23 1.100571
C25 H27 1.101732
C25 C26 1.388007
C26 H28 1.100880
P31 C58 1.908143
P31 C45 1.958031
P31 C32 1.938730
C32 C33 1.546537
C32 C37 1.532439
C32 C41 1.532729
C33 H34 1.102196
C33 H36 1.110153
C33 H35 1.109322
C37 H39 1.110578
C37 H38 1.104379
C37 H40 1.098659
C41 H44 1.106181
C41 H42 1.103341
C41 H43 1.110867
C45 C46 1.541392
C45 C50 1.540110
C45 C54 1.533436
C46 H48 1.104340
C46 H47 1.110610
C46 H49 1.104376
C50 H51 1.110941
C50 H52 1.104786
C50 H53 1.106328
C54 H57 1.106582
C54 H56 1.111272
C54 H55 1.102388
C58 C59 1.443562
C58 C75 1.431320
C59 O70 1.358547
C59 C60 1.401094
C60 H61 1.097058
C60 C62 1.395585
C62 C64 1.397995
C62 H63 1.097257
C64 C75 1.433069
C64 O65 1.369599
O65 C66 1.412936
C66 H67 1.105707
C66 H68 1.113663
C66 H69 1.113514
O70 C71 1.416840
C71 H73 1.105658
C71 H72 1.112334
C71 H74 1.113195
C75 C76 1.509563
C76 C103 1.422530
C76 C77 1.430477
C77 C78 1.531581
C77 C88 1.404938
C78 C84 1.536571
C78 H83 1.109402
C78 C79 1.541936
C79 H80 1.103764
C79 H82 1.108520
C79 H81 1.110202
C84 H85 1.106920
C84 H86 1.109858
C84 H87 1.106793
C88 C90 1.404844
C88 H89 1.099579
C90 C93 1.521242
C90 C91 1.400517
C91 C103 1.408476
C91 H92 1.101704
C93 C95 1.539174
C93 C99 1.536922
C93 H94 1.112292
C95 H98 1.109670
C95 H97 1.109982
C95 H96 1.108580
C99 H100 1.108333
C99 H101 1.109723
C99 H102 1.109356
C103 C104 1.527573
C104 H105 1.107212
C104 C106 1.541465
C104 C110 1.539059
C106 H107 1.109806
C106 H109 1.104036
C106 H108 1.110017
C110 H111 1.109391
C110 H112 1.106421
C110 H113 1.108918

Solvation input

CPCM Dielectric -0.01931329Eh

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 -2613.34141539 Eh
Nuclear Repulsion 8709.17684159 Eh
Electronic Energy -11322.51825698 Eh
One Electron Energy -20985.06672936 Eh
Two Electron Energy 9662.54847238 Eh
Potential Energy -5138.24027097 Eh
Kinetic Energy 2524.89885558 Eh
Virial Ratio 2.03502816
MP2 Energy -2617.67275773 Eh
Dispersion correction -0.109039034 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -239.46791 236.80863 -2.65928
y -27.51389 28.16334 0.64945
z 2.97193 -1.52523 1.44670
μ [Debye] 7.86993

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2613.34141539 Eh
CPCM Dielectric -0.01931329 Eh
Nuclear Repulsion 8709.17684159 Eh
MP2 Energy -2617.67275773 Eh
Dispersion correction -0.109039034 Eh

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