Title: | F-_gas_opt |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305312 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Mulks, Florian |
Formula: | F |
Calculation type: | Single point |
Method: | DFT ( PBEh-3c ) |
Multiplicity | 1 |
Charge | -1 |
Atom1 | Atom2 | Distance |
---|
Value | Units | |
---|---|---|
Total Energy | -99.58814107 | Eh |
Nuclear Repulsion | 0.00000000 | Eh |
Electronic Energy | -99.58814107 | Eh |
One Electron Energy | -144.89648713 | Eh |
Two Electron Energy | 45.30834606 | Eh |
Potential Energy | -198.97137024 | Eh |
Kinetic Energy | 99.38322917 | Eh |
Virial Ratio | 2.00206184 | |
Dispersion correction | 0.000000000 | Eh |
-1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 0.00000 | -0.00001 | -0.00001 |
y | 0.00000 | -0.00001 | -0.00001 |
z | 0.00000 | -0.00004 | -0.00004 |
μ [Debye] | 0.00011 |
Total Energy | -99.58814107 | Eh |
Nuclear Repulsion | 0 | Eh |
Dispersion correction | 0.000000000 | Eh |