GENERAL INFO

Title: /case_studies/pd_c_h_multistep/NEB_TS_H/nebtsh_run_1 pd-ch-nebtsh-minim-PS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492463
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 1.942358
Pd1 O5 2.101711
Pd1 O2 2.053880
O2 C8 1.272549
O3 C8 1.242820
O4 C6 1.308285
O4 H19 0.966979
O5 C6 1.210523
C6 H7 1.108023
C8 H9 1.111155
C10 C11 1.398449
C10 C13 1.395391
C10 H18 1.092682
C11 C12 1.399117
C12 H16 1.093282
C12 C15 1.397378
C13 C14 1.395046
C13 H20 1.093475
C14 H21 1.092712
C14 C15 1.393471
C15 H17 1.093714

Total SCF energy

Value Units
Total Energy -737.32261265 Eh
Nuclear Repulsion 925.62886882 Eh
Electronic Energy -1662.95148147 Eh
One Electron Energy -2898.32985484 Eh
Two Electron Energy 1235.37837337 Eh
Potential Energy -1389.63025629 Eh
Kinetic Energy 652.30764364 Eh
Virial Ratio 2.13032956

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.64198 8.77777 -2.86420
y -11.31214 11.09131 -0.22083
z -64.36620 63.57510 -0.79110
μ [Debye] 7.57365

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.32261265 Eh
Dispersion correction -0.02224195 Eh
Final Single Point Energy -737.3479289 Eh
Nuclear Repulsion 925.62886882 Eh
Zero point vibrational energy 0.15154446 Eh
Total enthalpy -737.18194601 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01922237 Eh
Rotational entropy 0.01517514 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.05469912 Eh
Final Gibbs free energy -737.23664513 Eh

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