GENERAL INFO

Title: HF_opt_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485641
Program: Orca 6.0.1 - RELEASE
Author: Nelson, David
Formula: HF
Calculation type: Single point
Method: DFT ( r2scan0 )

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

Solvation input

CPCM Dielectric -0.00604162143768Eh

Parameters:
Epsilon 2.3741
Refrac 1.4961
Epsilon function type CPCM

Radii (Å):
H 1.2000
F 1.7300

Total SCF energy

Value Units
Total Energy -100.44471521293960 Eh
Nuclear Repulsion 5.15823701683406 Eh
Electronic Energy -105.59776431840658 Eh
One Electron Energy -150.54395613923347 Eh
Two Electron Energy 44.94619182082690 Eh
Potential Energy -200.56572502964741 Eh
Kinetic Energy 100.12100981670783 Eh
Virial Ratio 2.00323314154366

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.323205069 0.024271478 -0.298933591
y -0.683459861 0.051387622 -0.632072239
z -0.421681756 0.031680661 -0.390001095
μ [Debye] 2.034990625

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -100.44471521 Eh
Dispersion correction -0.00001846 Eh
Final Single Point Energy -100.44473367 Eh
CPCM Dielectric -0.00604162 Eh
Nuclear Repulsion 5.15823702 Eh

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