GENERAL INFO
| Title: | CaB6_RHF |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216346 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Petersen, Thorben |
| Formula: | B6Ca8 |
| Calculation type: | Single point |
| Method: | RHF |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | B4 | 1.756391 |
| B1 | B3 | 1.756391 |
| B1 | B6 | 1.756391 |
| B1 | B5 | 1.756391 |
| B2 | B3 | 1.756391 |
| B2 | B4 | 1.756391 |
| B2 | B5 | 1.756391 |
| B2 | B6 | 1.756391 |
| B3 | B5 | 1.756391 |
| B3 | B6 | 1.756391 |
| B4 | B5 | 1.756391 |
| B4 | B6 | 1.756391 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -152.50242481 | Eh |
| Nuclear Repulsion | 114.30490099 | Eh |
| Electronic Energy | -266.80732580 | Eh |
| One Electron Energy | -432.70798618 | Eh |
| Two Electron Energy | 165.90066038 | Eh |
| Potential Energy | -300.67076670 | Eh |
| Kinetic Energy | 148.16834189 | Eh |
| Virial Ratio | 2.02925107 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -2 |
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 |
Final results
| Total Energy | -152.50242481 | Eh |
| Final Single Point Energy | -152.50242481 | |
| Nuclear Repulsion | 114.30490099 | Eh |
Report data
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