GENERAL INFO
| Title: | benchmark_PBE0-D3BJ_cc-pVTZ_irc_point_4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/325859 |
| 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 | 1.518486 |
| C1 | H2 | 1.094504 |
| C1 | H19 | 1.091503 |
| C1 | C3 | 1.625402 |
| C3 | C5 | 1.519885 |
| C3 | H16 | 1.094549 |
| C3 | H4 | 1.091471 |
| C5 | H21 | 1.092870 |
| C5 | C6 | 1.374212 |
| C6 | C7 | 1.518461 |
| C6 | H15 | 1.093292 |
| C7 | C10 | 1.625448 |
| C7 | H8 | 1.094500 |
| C7 | H9 | 1.091495 |
| C10 | H12 | 1.091460 |
| C10 | H11 | 1.094525 |
| C10 | C13 | 1.519956 |
| C13 | H20 | 1.094137 |
| C13 | C14 | 1.374223 |
| C14 | H18 | 1.093382 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.01753995 | Eh |
| Nuclear Repulsion | 382.92109133 | Eh |
| Electronic Energy | -694.93863128 | Eh |
| One Electron Energy | -1166.31220916 | Eh |
| Two Electron Energy | 471.37357788 | Eh |
| Potential Energy | -621.62307978 | Eh |
| Kinetic Energy | 309.60553983 | Eh |
| Virial Ratio | 2.00779056 | |
| Dispersion correction | -0.019069968 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00114 | -0.00006 | -0.00120 |
| y | -0.00049 | 0.00348 | 0.00299 |
| z | -0.01948 | 0.01540 | -0.00409 |
| μ [Debye] | 0.01323 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.01753995 | Eh |
| Final Single Point Energy | -312.03660992 | |
| Nuclear Repulsion | 382.92109133 | Eh |
| Dispersion correction | -0.019069968 | Eh |
Report data
This HTML file
