GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-07-ts-c2-c3/3w-tbuxphos-07-ts-c2-c3-orcasp 3w-tbuxphos-07-ts-c2-c3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3642
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 C17 1.978779
Pd1 P31 2.297148
Pd1 O7 2.188087
O2 B4 1.484145
O2 H3 0.975538
B4 O7 1.539528
B4 O5 1.440692
B4 O6 1.478610
O5 H29 0.972295
O6 H30 0.973776
O7 H8 0.982005
O9 H10 0.977307
O9 H11 1.021387
H12 C14 1.098473
H13 C15 1.102124
C14 C17 1.431218
C14 C15 1.387248
C15 C18 1.425863
H16 C19 1.101634
C17 C20 1.390225
C18 C19 1.424851
C18 C21 1.441507
C19 C22 1.387979
C20 C21 1.429476
C20 H24 1.096860
C21 C25 1.426325
C22 C26 1.421272
C22 H23 1.100634
C25 H27 1.101436
C25 C26 1.387728
C26 H28 1.100843
P31 C45 1.951850
P31 C32 1.954907
P31 C58 1.884068
C32 C33 1.539171
C32 C41 1.539333
C32 C37 1.542769
C33 H35 1.105723
C33 H34 1.110755
C33 H36 1.106015
C37 H38 1.107353
C37 H40 1.110743
C37 H39 1.106767
C41 H42 1.110759
C41 H43 1.107953
C41 H44 1.107763
C45 C46 1.540455
C45 C50 1.537712
C45 C54 1.537827
C46 H49 1.104987
C46 H48 1.104853
C46 H47 1.110731
C50 H52 1.103956
C50 H53 1.107733
C50 H51 1.110724
C54 H56 1.110455
C54 H55 1.102107
C54 H57 1.107043
C58 C59 1.426583
C58 C104 1.418850
C59 C60 1.508605
C59 C98 1.421425
C60 C87 1.431042
C60 C61 1.425206
C61 C62 1.525451
C61 C72 1.406120
C62 C67 1.534157
C62 C63 1.540784
C62 H71 1.110279
C63 H65 1.105189
C63 H64 1.109406
C63 H66 1.109937
C67 H70 1.109559
C67 H68 1.108328
C67 H69 1.107806
C72 C73 1.405866
C72 H86 1.098834
C73 C76 1.520308
C73 C74 1.398643
C74 H75 1.100922
C74 C87 1.407282
C76 C81 1.537637
C76 C77 1.538701
C76 H85 1.111980
C77 H78 1.107438
C77 H80 1.109626
C77 H79 1.111022
C81 H83 1.110096
C81 H84 1.109338
C81 H82 1.108714
C87 C88 1.533386
C88 C90 1.539971
C88 C94 1.539458
C88 H89 1.108707
C90 H91 1.106859
C90 H92 1.108998
C90 H93 1.110095
C94 H97 1.106784
C94 H95 1.109402
C94 H96 1.109756
C98 C100 1.395429
C98 H99 1.100105
C100 H101 1.100401
C100 C102 1.399759
C102 H103 1.100292
C102 C104 1.397475
C104 H105 1.092452

Solvation input

CPCM Dielectric -0.01746423Eh

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 -2384.89171139 Eh
Nuclear Repulsion 7589.60070944 Eh
Electronic Energy -9974.49242083 Eh
One Electron Energy -18435.34692340 Eh
Two Electron Energy 8460.85450257 Eh
Potential Energy -4682.08247046 Eh
Kinetic Energy 2297.19075907 Eh
Virial Ratio 2.03817748
MP2 Energy -2388.85226974 Eh
Dispersion correction -0.101907115 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -88.38046 87.27754 -1.10292
y 35.63200 -33.07070 2.56130
z 61.06801 -60.20610 0.86191
μ [Debye] 7.41908

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2384.89171139 Eh
CPCM Dielectric -0.01746423 Eh
Nuclear Repulsion 7589.60070944 Eh
MP2 Energy -2388.85226974 Eh
Dispersion correction -0.101907115 Eh

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