GENERAL INFO

Title: /case_studies/pd_c_h_multistep/IDPP_TS_H/idpptsh_run_3 pd-ch-idpptsh-run-3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492494
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 1.944141
Pd1 O5 2.104879
Pd1 O2 2.048428
O2 C8 1.273974
O3 C8 1.242455
O4 C6 1.320599
O4 H19 0.970719
O5 C6 1.211490
C6 H7 1.108292
C8 H9 1.110683
C10 C11 1.399702
C10 C13 1.395514
C10 H18 1.092738
C11 C12 1.401567
C12 H16 1.093873
C12 C15 1.399039
C13 C14 1.395744
C13 H20 1.093356
C14 H21 1.092515
C14 C15 1.393747
C15 H17 1.093617

Total SCF energy

Value Units
Total Energy -737.30514318 Eh
Nuclear Repulsion 918.39397039 Eh
Electronic Energy -1655.69911357 Eh
One Electron Energy -2883.75353161 Eh
Two Electron Energy 1228.05441804 Eh
Potential Energy -1389.60948981 Eh
Kinetic Energy 652.30434663 Eh
Virial Ratio 2.13030849

IR spectrum / Vibrational frequencies

Selected frequency :

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.47461 8.78536 -1.68925
y -13.13383 12.52242 -0.61141
z -69.12403 67.79319 -1.33083
μ [Debye] 5.68279

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.30514318 Eh
Dispersion correction -0.02331442 Eh
Final Single Point Energy -737.33716367 Eh
Nuclear Repulsion 918.39397039 Eh
Zero point vibrational energy 0.14927518 Eh
Total enthalpy -737.16490018 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01793039 Eh
Rotational entropy 0.0151627 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.0533947 Eh
Final Gibbs free energy -737.21829488 Eh

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