GENERAL INFO

Title: /case_studies/pd_c_h_multistep/NEB_TS_H_ccnv/nebtsh_ccnv_run_1 pd-ch-nebtsh_ccnv-run-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501361
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik: Buttar, David: Duarte, Fernanda
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 1.943900
Pd1 O5 2.104991
Pd1 O2 2.048763
O2 C8 1.273966
O3 C8 1.242497
O4 C6 1.320608
O4 H19 0.970740
O5 C6 1.211486
C6 H7 1.108287
C8 H9 1.110674
C10 C11 1.399737
C10 C13 1.395530
C10 H18 1.092746
C11 C12 1.401563
C12 H16 1.093869
C12 C15 1.399041
C13 C14 1.395743
C13 H20 1.093364
C14 H21 1.092523
C14 C15 1.393758
C15 H17 1.093619

Total SCF energy

Value Units
Total Energy -737.30045484 Eh
Nuclear Repulsion 921.49951470 Eh
Electronic Energy -1658.79996954 Eh
One Electron Energy -2889.81439405 Eh
Two Electron Energy 1231.01442451 Eh
Potential Energy -1389.59781840 Eh
Kinetic Energy 652.29736356 Eh
Virial Ratio 2.13031341

IR spectrum / Vibrational frequencies

Selected frequency :

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.82205 10.10887 -1.71318
y -13.66463 13.04046 -0.62417
z -68.84388 67.54801 -1.29586
μ [Debye] 5.68581

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.30045484 Eh
Dispersion correction -0.02332007 Eh
Final Single Point Energy -737.33715575 Eh
Nuclear Repulsion 921.4995147 Eh
Zero point vibrational energy 0.14936879 Eh
Total enthalpy -737.15958196 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01893442 Eh
Rotational entropy 0.0151591 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.05439513 Eh
Final Gibbs free energy -737.21397709 Eh

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