GENERAL INFO

Title: /Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DFT Ag
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254944
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian
Formula: Ag
Calculation type: Single point Minimum
Method: DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance

Total SCF energy

Value Units
Total Energy -146.73022787 Eh
Nuclear Repulsion 0.00000000 Eh
Electronic Energy -146.73022787 Eh
One Electron Energy -255.51433254 Eh
Two Electron Energy 108.78410466 Eh
Potential Energy -203.23507957 Eh
Kinetic Energy 56.50485169 Eh
Virial Ratio 3.59677220
Dispersion correction 0.000000000 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.00000 0.00000 0.00000
y 0.00000 -0.00000 -0.00000
z 0.00000 -0.00000 -0.00000
μ [Debye] 0.00000

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -146.73022787 Eh
Final Single Point Energy -146.73022787
Nuclear Repulsion 0 Eh
Zero point vibrational energy 0 Eh
Dispersion correction 0.000000000 Eh
Total enthalpy -146.72786739 Eh
Final Gibbs free energy -146.74684593 Eh

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