GENERAL INFO
| Title: | C_c-1_m2_53350255_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471725 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C |
| Calculation type: | Single point |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -37.69392702 | Eh |
| Nuclear Repulsion | 0.00000000 | Eh |
| Electronic Energy | -37.69392702 | Eh |
| One Electron Energy | -52.80340609 | Eh |
| Two Electron Energy | 15.10947908 | Eh |
| Potential Energy | -75.32443090 | Eh |
| Kinetic Energy | 37.63050389 | Eh |
| Virial Ratio | 2.00168542 |
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 | -0.00001 | -0.00001 |
| z | 0.00000 | -0.00001 | -0.00001 |
| μ [Debye] | 0.00003 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -37.69392702 | Eh |
| Dispersion correction | 0 | Eh |
| Final Single Point Energy | -37.69392702 | Eh |
| Nuclear Repulsion | 0 | Eh |
| <S^2> | 0.751 | (expected value: 0.75) |
Report data
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