GENERAL INFO

Title: /case_studies/pd_c_h_multistep/NEB_TS_H/nebtsh_tighter_conv_run_2 pd-ch-nebtsh_tconv-run-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501367
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 O5 1.981717
Pd1 O3 2.153249
Pd1 O2 2.035165
O2 C8 1.267634
O3 C8 1.252514
O4 C6 1.230906
O5 C6 1.283543
C6 H7 1.110481
C8 H9 1.107096
C10 C13 1.392434
C10 H18 1.091949
C10 C11 1.395672
C11 H19 1.091166
C11 C12 1.404600
C12 H16 1.092412
C12 C15 1.404382
C13 H20 1.092429
C13 C14 1.397197
C14 C15 1.391224
C14 H21 1.092456
C15 H17 1.092405

Total SCF energy

Value Units
Total Energy -737.31631450 Eh
Nuclear Repulsion 929.98364855 Eh
Electronic Energy -1667.29996305 Eh
One Electron Energy -2906.12246459 Eh
Two Electron Energy 1238.82250153 Eh
Potential Energy -1389.60794353 Eh
Kinetic Energy 652.29162902 Eh
Virial Ratio 2.13034766

IR spectrum / Vibrational frequencies

Selected frequency :

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.58765 -8.03549 0.55216
y -3.56689 3.48937 -0.07752
z -58.63904 57.89115 -0.74789
μ [Debye] 2.37115

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.3163145 Eh
Dispersion correction -0.02430862 Eh
Final Single Point Energy -737.34378221 Eh
Nuclear Repulsion 929.98364855 Eh
Zero point vibrational energy 0.15059985 Eh
Total enthalpy -737.17586233 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01657454 Eh
Rotational entropy 0.01508272 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.05195887 Eh
Final Gibbs free energy -737.22782119 Eh

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