GENERAL INFO

Title: /case_studies/pd_c_h_multistep/QCI_HEV/qci_run_3 pd-ch-qci-minim-PS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492507
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik: Duarte, Fernanda: Buttar, David
Formula: C8H8O4Pd
Calculation type: Geometry optimization Minimum
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 1.942081
Pd1 O5 2.101826
Pd1 O2 2.053150
O2 C8 1.272594
O3 C8 1.242774
O4 C6 1.308279
O4 H19 0.966968
O5 C6 1.210480
C6 H7 1.108018
C8 H9 1.111181
C10 C11 1.398436
C10 C13 1.395394
C10 H18 1.092685
C11 C12 1.399062
C12 H16 1.093299
C12 C15 1.397376
C13 C14 1.395064
C13 H20 1.093480
C14 H21 1.092711
C14 C15 1.393478
C15 H17 1.093704

Total SCF energy

Value Units
Total Energy -737.32268526 Eh
Nuclear Repulsion 925.54109413 Eh
Electronic Energy -1662.86377940 Eh
One Electron Energy -2898.15660443 Eh
Two Electron Energy 1235.29282503 Eh
Potential Energy -1389.62897801 Eh
Kinetic Energy 652.30629274 Eh
Virial Ratio 2.13033201

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.43837 9.56289 -2.87548
y -9.55266 9.43149 -0.12117
z -64.58507 63.80533 -0.77974
μ [Debye] 7.57910

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.32268526 Eh
Dispersion correction -0.02224589 Eh
Final Single Point Energy -737.34792492 Eh
Nuclear Repulsion 925.54109413 Eh
Zero point vibrational energy 0.15153935 Eh
Total enthalpy -737.18194455 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01922834 Eh
Rotational entropy 0.01517486 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.05470482 Eh
Final Gibbs free energy -737.23664937 Eh

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