Title: /3k-phjohnphos/3k-phjohnphos-07-ts-c2-c3/3k-phjohnphos-07-ts-c2-c3-orcasp 3k-phjohnphos-07-ts-c2-c3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4410
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C34H32BO5PPd
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 O7 2.181360
Pd1 P31 2.221755
Pd1 C17 1.966967
O2 B4 1.496795
O2 H3 0.975540
B4 O5 1.445023
B4 O7 1.536639
B4 O6 1.467924
O5 H29 0.972258
O6 H30 0.973819
O7 H8 0.975413
O9 H11 1.013492
O9 H10 0.976966
H12 C14 1.100496
H13 C15 1.102119
C14 C17 1.428257
C14 C15 1.389041
C15 C18 1.426863
H16 C19 1.101674
C17 C20 1.390319
C18 C21 1.443745
C18 C19 1.425812
C19 C22 1.387602
C20 C21 1.427131
C20 H24 1.100298
C21 C25 1.426751
C22 C26 1.421982
C22 H23 1.100648
C25 C26 1.387084
C25 H27 1.101590
C26 H28 1.100877
P31 C53 1.847704
P31 C32 1.854569
P31 C64 1.844868
C32 C33 1.428979
C32 C51 1.410712
C33 C40 1.494588
C33 C34 1.413589
C34 H35 1.100331
C34 C36 1.401054
C36 H37 1.100395
C36 C38 1.401163
C38 H39 1.100305
C38 C51 1.401765
C40 C41 1.414695
C40 C49 1.411425
C41 H48 1.101058
C41 C42 1.403096
C42 H47 1.101090
C42 C43 1.404682
C43 H44 1.100446
C43 C45 1.402988
C45 H46 1.100709
C45 C49 1.402977
C49 H50 1.096734
C51 H52 1.099437
C53 C54 1.410503
C53 C62 1.410478
C54 C56 1.402580
C54 H55 1.102807
C56 H57 1.100462
C56 C58 1.404262
C58 C60 1.404414
C58 H59 1.100742
C60 C62 1.403143
C60 H61 1.100737
C62 H63 1.100446
C64 C65 1.410826
C64 C73 1.411647
C65 C67 1.402407
C65 H66 1.097577
C67 C69 1.403807
C67 H68 1.100452
C69 H70 1.100619
C69 C71 1.403755
C71 H72 1.100667
C71 C73 1.403548
C73 H74 1.100646

Solvation input

CPCM Dielectric -0.01918669Eh

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 -2179.60096963 Eh
Nuclear Repulsion 5757.99853116 Eh
Electronic Energy -7937.59950079 Eh
One Electron Energy -14502.92954960 Eh
Two Electron Energy 6565.33004881 Eh
Potential Energy -4272.45681233 Eh
Kinetic Energy 2092.85584270 Eh
Virial Ratio 2.04144821
MP2 Energy -2183.00747182 Eh
Dispersion correction -0.079378423 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 40.37905 -40.17808 0.20096
y 50.81422 -48.36873 2.44549
z 73.37677 -71.57716 1.79961
μ [Debye] 7.73451

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2179.60096963 Eh
CPCM Dielectric -0.01918669 Eh
Nuclear Repulsion 5757.99853116 Eh
MP2 Energy -2183.00747182 Eh
Dispersion correction -0.079378423 Eh

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