GENERAL INFO

Title: HF_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485640
Program: Orca 6.0.1 - RELEASE
Author: Nelson, David
Formula: HF
Calculation type: Geometry optimization Minimum
Method: DFT ( r2scan-3c )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
H1 F2 0.923299

Total SCF energy

Value Units
Total Energy -100.44489587721561 Eh
Nuclear Repulsion 5.17673355908370 Eh
Electronic Energy -105.62162943629932 Eh
One Electron Energy -150.54261734460351 Eh
Two Electron Energy 44.92098790830421 Eh
Potential Energy -200.59799974451641 Eh
Kinetic Energy 100.15310386730079 Eh
Virial Ratio 2.00291345948001

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.323205069 0.055532255 -0.267672814
y -0.683459861 0.117424292 -0.566035569
z -0.421681756 0.072447606 -0.349234150
μ [Debye] 1.822328230

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -100.44489588 Eh
Dispersion correction -0.00002816 Eh
Final Single Point Energy -100.44428597 Eh
Nuclear Repulsion 5.17673356 Eh
Zero point vibrational energy 0.00937378 Eh
Total enthalpy -100.43160753 Eh
Electronic entropy 0 Eh
Vibrational entropy -0 Eh
Rotational entropy 0.00312115 Eh
Translational entropy 0.01659227 Eh
Final entropy 0.01971342 Eh
Final Gibbs free energy -100.45132094 Eh

Report data Creative Commons License
This HTML file Creative Commons License