GENERAL INFO

Title: /case_studies/pd_c_h_multistep/DHS_TS_H/dhs_run_2 pd-ch-dhs-run-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492482
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik: Duarte, Fernanda: Buttar, David
Formula: C8H8O4Pd
Calculation type: Geometry optimization TS
Method: DFT ( PBE0 )

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 C11 2.085218
Pd1 O5 2.013060
Pd1 O3 2.143358
Pd1 O2 2.057937
O2 C8 1.266483
O3 C8 1.253600
O4 C6 1.242312
O5 C6 1.261860
C6 H7 1.109196
C8 H9 1.108022
C10 C13 1.389044
C10 C11 1.409673
C10 H18 1.092691
C11 H19 1.292605
C11 C12 1.409873
C12 H16 1.093674
C12 C15 1.390841
C13 C14 1.397203
C13 H20 1.092356
C14 H21 1.093014
C14 C15 1.395566
C15 H17 1.092394

Total SCF energy

Value Units
Total Energy -737.31114611 Eh
Nuclear Repulsion 932.99387087 Eh
Electronic Energy -1670.30501698 Eh
One Electron Energy -2912.03181604 Eh
Two Electron Energy 1241.72679906 Eh
Potential Energy -1389.45920009 Eh
Kinetic Energy 652.14805398 Eh
Virial Ratio 2.13058859

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.13041 -1.79700 0.33341
y -15.07369 14.78217 -0.29152
z -64.24007 63.35630 -0.88376
μ [Debye] 2.51263

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.31114611 Eh
Dispersion correction -0.02265979 Eh
Final Single Point Energy -737.34036954 Eh
Nuclear Repulsion 932.99387087 Eh
Zero point vibrational energy 0.1460541 Eh
Total enthalpy -737.17440524 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01702452 Eh
Rotational entropy 0.0151084 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.05243453 Eh
Final Gibbs free energy -737.22683977 Eh

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