GENERAL INFO
| Title: | benchmark_PBE0-D3BJ_def2-TZVP_irc_point_108 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324056 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C8H13 |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C14 | 1.528800 |
| C1 | H2 | 1.093412 |
| C1 | H19 | 1.094594 |
| C1 | C3 | 1.554782 |
| C3 | C5 | 1.514026 |
| C3 | H16 | 1.093961 |
| C3 | H4 | 1.091113 |
| C5 | H21 | 1.091227 |
| C5 | C6 | 1.375573 |
| C6 | H15 | 1.089576 |
| C6 | C7 | 1.492765 |
| C7 | C10 | 1.568355 |
| C7 | H9 | 1.093349 |
| C7 | H8 | 1.095172 |
| C10 | C13 | 1.545077 |
| C10 | H11 | 1.096329 |
| C10 | H12 | 1.093172 |
| C13 | H17 | 1.094853 |
| C13 | H20 | 1.101819 |
| C13 | C14 | 1.491718 |
| C14 | H18 | 1.092948 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.08584017 | Eh |
| Nuclear Repulsion | 385.59551521 | Eh |
| Electronic Energy | -697.68135537 | Eh |
| One Electron Energy | -1172.07229513 | Eh |
| Two Electron Energy | 474.39093976 | Eh |
| Potential Energy | -622.26360121 | Eh |
| Kinetic Energy | 310.17776104 | Eh |
| Virial Ratio | 2.00615157 | |
| Dispersion correction | -0.018193101 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.56170 | -0.71269 | -0.15099 |
| y | 1.85360 | -1.73544 | 0.11815 |
| z | 0.18900 | -0.33902 | -0.15001 |
| μ [Debye] | 0.61877 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.08584017 | Eh |
| Final Single Point Energy | -312.10403327 | |
| Nuclear Repulsion | 385.59551521 | Eh |
| Dispersion correction | -0.018193101 | Eh |
Report data
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