GENERAL INFO
| Title: | /funcionais/b2plyp/Cl opt_Cl |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/101826 |
| Program: | Orca 3.0.3 - RELEASE |
| Author: | Dias da Silva, Gabriela |
| Formula: | Cl |
| Calculation type: | Single point |
| Method: | DFT ( RI-B2PLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -460.09566677 | Eh |
| Nuclear Repulsion | 0.00000000 | Eh |
| Electronic Energy | -460.09566677 | Eh |
| One Electron Energy | -641.12257349 | Eh |
| Two Electron Energy | 181.02690672 | Eh |
| Potential Energy | -919.39277840 | Eh |
| Kinetic Energy | 459.29711162 | Eh |
| Virial Ratio | 2.00173865 | |
| MP2 Energy | -460.16349396 | 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 | -460.09566677 | Eh |
| Final Single Point Energy | -460.16349396 | Eh |
| Nuclear Repulsion | 0 | Eh |
| MP2 Energy | -460.16349396 | Eh |
Report data
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