GENERAL INFO

Title: /case_studies/pd_c_h_multistep/DHS_TS_H/dhs_run_1 pd-ch-dhs-run-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492478
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik: Duarte, Fernanda: Buttar, David
Formula: C8H8O4Pd
Calculation type: Geometry optimization TS
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 1.944357
Pd1 O5 2.104424
Pd1 O2 2.048065
O2 C8 1.274007
O3 C8 1.242425
O4 C6 1.320564
O4 H19 0.970724
O5 C6 1.211449
C6 H7 1.108268
C8 H9 1.110690
C10 C11 1.399651
C10 C13 1.395492
C10 H18 1.092733
C11 C12 1.401580
C12 H16 1.093885
C12 C15 1.399040
C13 C14 1.395724
C13 H20 1.093353
C14 H21 1.092510
C14 C15 1.393745
C15 H17 1.093620

Total SCF energy

Value Units
Total Energy -737.30978826 Eh
Nuclear Repulsion 918.87269475 Eh
Electronic Energy -1656.18248301 Eh
One Electron Energy -2884.47309127 Eh
Two Electron Energy 1228.29060827 Eh
Potential Energy -1389.58580053 Eh
Kinetic Energy 652.27601227 Eh
Virial Ratio 2.13036471

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.70936 7.05261 -1.65676
y -13.44092 12.81874 -0.62218
z -69.26219 67.89574 -1.36645
μ [Debye] 5.68314

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.30978826 Eh
Dispersion correction -0.02330876 Eh
Final Single Point Energy -737.33716809 Eh
Nuclear Repulsion 918.87269475 Eh
Zero point vibrational energy 0.14947754 Eh
Total enthalpy -737.16864143 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0190786 Eh
Rotational entropy 0.0151637 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.05454391 Eh
Final Gibbs free energy -737.22318534 Eh

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