GENERAL INFO

Title: /case_studies/pd_c_h_multistep/IDPP_TS_H/idpptsh_run_1 pd-ch-idpptsh-run-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492486
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 2.085895
Pd1 O5 2.013129
Pd1 O3 2.142704
Pd1 O2 2.058157
O2 C8 1.266421
O3 C8 1.253646
O4 C6 1.242387
O5 C6 1.261658
C6 H7 1.109279
C8 H9 1.108016
C10 C13 1.389009
C10 C11 1.409822
C10 H18 1.092735
C11 H19 1.291695
C11 C12 1.409811
C12 H16 1.093672
C12 C15 1.390845
C13 C14 1.397221
C13 H20 1.092341
C14 H21 1.093016
C14 C15 1.395569
C15 H17 1.092385

Total SCF energy

Value Units
Total Energy -737.08115913 Eh
Nuclear Repulsion 919.68688838 Eh
Electronic Energy -1656.76804750 Eh
One Electron Energy -2885.73013889 Eh
Two Electron Energy 1228.96209139 Eh
Potential Energy -1388.98734114 Eh
Kinetic Energy 651.90618202 Eh
Virial Ratio 2.13065527

IR spectrum / Vibrational frequencies

Selected frequency :

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.38003 0.68057 0.30055
y -14.95515 14.66798 -0.28717
z -64.29286 63.39875 -0.89412
μ [Debye] 2.50626

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.08115913 Eh
Dispersion correction -0.02265396 Eh
Final Single Point Energy -737.34036684 Eh
Nuclear Repulsion 919.68688838 Eh
Zero point vibrational energy 0.13772334 Eh
Total enthalpy -736.95452732 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01487042 Eh
Rotational entropy 0.01512601 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.05029804 Eh
Final Gibbs free energy -737.00482536 Eh

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