Title: F-_gas_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305311
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: F
Calculation type: Single point
Method:

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 -99.66969670 Eh
Nuclear Repulsion 0.00000000 Eh
Electronic Energy -99.66969670 Eh
One Electron Energy -144.10515959 Eh
Two Electron Energy 44.43546288 Eh
Potential Energy -199.23117901 Eh
Kinetic Energy 99.56148231 Eh
Virial Ratio 2.00108691
MP2 Energy -99.81767116 Eh
Dispersion correction 0.000000000 Eh

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 -99.6696967 Eh
Nuclear Repulsion 0 Eh
MP2 Energy -99.81767116 Eh
Dispersion correction 0.000000000 Eh

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