GENERAL INFO
| Title: | r2SCAN2-Pr2SCAN |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495018 |
| Program: | Orca - |
| Author: | Maiz Pastor, Pablo |
| Formula: | C7H6 |
| Calculation type: | Single point |
| Method: | DFT ( R2SCAN ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.393492 |
| C1 | H10 | 1.081150 |
| C1 | C12 | 1.383040 |
| C2 | C5 | 1.395365 |
| C2 | H11 | 1.082254 |
| C3 | C4 | 1.416895 |
| C3 | C6 | 1.432490 |
| C3 | C12 | 1.414517 |
| C4 | H7 | 1.082157 |
| C4 | C5 | 1.381857 |
| C5 | H8 | 1.081389 |
| C6 | H9 | 1.106329 |
| C12 | H13 | 1.080977 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -269.69483107 | Eh |
| Nuclear Repulsion | 251.10856718 | Eh |
| Electronic Energy | -520.80339825 | Eh |
| One Electron Energy | -859.06398851 | Eh |
| Two Electron Energy | 338.26059026 | Eh |
| Potential Energy | -538.25281450 | Eh |
| Kinetic Energy | 268.55798342 | Eh |
| Virial Ratio | 2.00423316 | |
| MP2 Energy | -270.06181764 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -269.69483107 | Eh |
| Nuclear Repulsion | 251.10856718 | Eh |
| MP2 Energy | -270.06181764 | Eh |
Report data
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