GENERAL INFO

Title: /case_studies/pd_c_h_multistep/IDPP_TS_H/idpptsh_run_3 pd-ch-idpptsh-minim-PS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492497
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik: Duarte, Fernanda: Buttar, David
Formula: C8H8O4Pd
Calculation type: Geometry optimization Minimum
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 1.942386
Pd1 O5 2.101851
Pd1 O2 2.053351
O2 C8 1.272556
O3 C8 1.242775
O4 C6 1.308267
O4 H19 0.966959
O5 C6 1.210458
C6 H7 1.108018
C8 H9 1.111175
C10 C11 1.398413
C10 C13 1.395391
C10 H18 1.092676
C11 C12 1.399083
C12 H16 1.093294
C12 C15 1.397385
C13 C14 1.395055
C13 H20 1.093478
C14 H21 1.092712
C14 C15 1.393472
C15 H17 1.093708

Total SCF energy

Value Units
Total Energy -737.32267863 Eh
Nuclear Repulsion 925.51398899 Eh
Electronic Energy -1662.83666762 Eh
One Electron Energy -2898.10456317 Eh
Two Electron Energy 1235.26789555 Eh
Potential Energy -1389.62956207 Eh
Kinetic Energy 652.30688344 Eh
Virial Ratio 2.13033098

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.25812 7.40941 -2.84871
y -10.49540 10.30526 -0.19014
z -64.70339 63.85033 -0.85306
μ [Debye] 7.57396

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.32267863 Eh
Dispersion correction -0.0222381 Eh
Final Single Point Energy -737.34793231 Eh
Nuclear Repulsion 925.51398899 Eh
Zero point vibrational energy 0.15153873 Eh
Total enthalpy -737.18195071 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01923577 Eh
Rotational entropy 0.01517574 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.05471313 Eh
Final Gibbs free energy -737.23666383 Eh

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