GENERAL INFO

Title: /case_studies/pd_c_h_multistep/NEB_TS_H/nebtsh_run_1 pd-ch-nebtsh-run-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492460
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik: Duarte, Fernanda: Buttar, David
Formula: C8H8O4Pd
Calculation type: Geometry optimization
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 1.943769
Pd1 O5 2.104957
Pd1 O2 2.048565
O2 C8 1.273986
O3 C8 1.242453
O4 C6 1.320608
O4 H19 0.970741
O5 C6 1.211489
C6 H7 1.108289
C8 H9 1.110683
C10 C11 1.399730
C10 C13 1.395540
C10 H18 1.092753
C11 C12 1.401543
C12 H16 1.093866
C12 C15 1.399035
C13 C14 1.395738
C13 H20 1.093363
C14 H21 1.092518
C14 C15 1.393746
C15 H17 1.093616

Total SCF energy

Value Units
Total Energy -737.30663120 Eh
Nuclear Repulsion 917.01678810 Eh
Electronic Energy -1654.32341930 Eh
One Electron Energy -2880.87550258 Eh
Two Electron Energy 1226.55208327 Eh
Potential Energy -1389.59336342 Eh
Kinetic Energy 652.28673222 Eh
Virial Ratio 2.13034130

IR spectrum / Vibrational frequencies

Selected frequency :

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.85677 10.14482 -1.71195
y -14.05115 13.41271 -0.63845
z -68.77302 67.48197 -1.29105
μ [Debye] 5.68658

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.3066312 Eh
Dispersion correction -0.02332055 Eh
Final Single Point Energy -737.33715326 Eh
Nuclear Repulsion 917.0167881 Eh
Zero point vibrational energy 0.14952357 Eh
Total enthalpy -737.1654492 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01895381 Eh
Rotational entropy 0.01518201 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.05443743 Eh
Final Gibbs free energy -737.21988663 Eh

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