GENERAL INFO

Title: /case_studies/pd_c_h_multistep/NEB_TS_H/nebtsh_run_1 pd-ch-nebtsh-minim-INTB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492464
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 1.948581
Pd1 O5 2.089206
Pd1 O2 2.043706
O2 C8 1.274654
O3 C8 1.242402
O4 C6 1.294590
O4 H19 0.990381
O5 C6 1.222864
C6 H7 1.103904
C8 H9 1.110432
C10 C11 1.402105
C10 C13 1.396924
C10 H18 1.093015
C11 C12 1.403008
C12 H16 1.093675
C12 C15 1.395381
C13 C14 1.393789
C13 H20 1.093059
C14 H21 1.092473
C14 C15 1.394644
C15 H17 1.093121

Total SCF energy

Value Units
Total Energy -737.33932324 Eh
Nuclear Repulsion 923.92611855 Eh
Electronic Energy -1661.26544179 Eh
One Electron Energy -2894.04762263 Eh
Two Electron Energy 1232.78218084 Eh
Potential Energy -1389.60656307 Eh
Kinetic Energy 652.26723983 Eh
Virial Ratio 2.13042520

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.91051 8.66733 -1.24318
y -13.52062 13.19696 -0.32366
z -67.91464 66.91686 -0.99779
μ [Debye] 4.13448

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.33932324 Eh
Dispersion correction -0.02327704 Eh
Final Single Point Energy -737.36404364 Eh
Nuclear Repulsion 923.92611855 Eh
Zero point vibrational energy 0.1516882 Eh
Total enthalpy -737.19818452 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01864329 Eh
Rotational entropy 0.01514377 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.05408868 Eh
Final Gibbs free energy -737.2522732 Eh

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