Title: | /funcionais/m06/Cl opt_Cl |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/101795 |
Program: | Orca 3.0.3 - RELEASE |
Author: | Dias da Silva, Gabriela |
Formula: | Cl |
Calculation type: | Single point |
Method: | DFT ( M06 ) |
Multiplicity | 1 |
Charge | -1 |
Atom1 | Atom2 | Distance |
---|
Value | Units | |
---|---|---|
Total Energy | -460.26413449 | Eh |
Nuclear Repulsion | 0.00000000 | Eh |
Electronic Energy | -460.26413449 | Eh |
One Electron Energy | -641.23290721 | Eh |
Two Electron Energy | 180.96877272 | Eh |
Potential Energy | -919.78569737 | Eh |
Kinetic Energy | 459.52156288 | Eh |
Virial Ratio | 2.00161597 |
-1 |
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 |
Total Energy | -460.26413449 | Eh |
Final Single Point Energy | -460.26413449 | Eh |
Nuclear Repulsion | 0 | Eh |
Zero point vibrational energy | 0.00000197 | Eh |