GENERAL INFO
| Title: | H-_DCM_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337171 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | H |
| Calculation type: | Single point |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|
Solvation input
| CPCM Dielectric | -0.16108151Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -0.60049184 | Eh |
| Nuclear Repulsion | 0.00000000 | Eh |
| Electronic Energy | -0.60049184 | Eh |
| One Electron Energy | -0.96152231 | Eh |
| Two Electron Energy | 0.36103047 | Eh |
| Potential Energy | -1.34653871 | Eh |
| Kinetic Energy | 0.74604687 | Eh |
| Virial Ratio | 1.80489827 |
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 | -0.60049184 | Eh |
| Final Single Point Energy | -0.60049184 | |
| CPCM Dielectric | -0.16108151 | Eh |
| Nuclear Repulsion | 0 | Eh |
Report data
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