GENERAL INFO
| Title: | C_WB97X-D4_def2-QZVPP_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471647 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C |
| Calculation type: | Single point |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -37.75397350 | Eh |
| Nuclear Repulsion | 0.00000000 | Eh |
| Electronic Energy | -37.75397350 | Eh |
| One Electron Energy | -50.45515289 | Eh |
| Two Electron Energy | 12.70117939 | Eh |
| Potential Energy | -75.30962203 | Eh |
| Kinetic Energy | 37.55564853 | Eh |
| Virial Ratio | 2.00528083 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00000 | -0.00000 | -0.00000 |
| y | 0.00000 | -0.00001 | -0.00001 |
| z | 0.00000 | -0.00007 | -0.00007 |
| μ [Debye] | 0.00017 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -37.7539735 | Eh |
| Dispersion correction | 0 | Eh |
| Final Single Point Energy | -37.7539735 | Eh |
| Nuclear Repulsion | 0 | Eh |
| <S^2> | 2.002 | (expected value: 2) |
Report data
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