GENERAL INFO
| Title: | benchmark_PBE0_cc-pVTZ_irc_point_97 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324828 |
| 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 | 1.514318 |
| C1 | H2 | 1.093774 |
| C1 | H19 | 1.095786 |
| C1 | C3 | 1.557584 |
| C3 | C5 | 1.515211 |
| C3 | H16 | 1.094434 |
| C3 | H4 | 1.092077 |
| C5 | H21 | 1.091613 |
| C5 | C6 | 1.366684 |
| C6 | H15 | 1.089851 |
| C6 | C7 | 1.492512 |
| C7 | C10 | 1.566233 |
| C7 | H9 | 1.093898 |
| C7 | H8 | 1.095185 |
| C10 | H12 | 1.093447 |
| C10 | H11 | 1.096602 |
| C10 | C13 | 1.554489 |
| C13 | H17 | 1.094253 |
| C13 | H20 | 1.104829 |
| C13 | C14 | 1.477584 |
| C14 | H18 | 1.093236 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.07264072 | Eh |
| Nuclear Repulsion | 383.52363496 | Eh |
| Electronic Energy | -695.59627568 | Eh |
| One Electron Energy | -1167.95334318 | Eh |
| Two Electron Energy | 472.35706750 | Eh |
| Potential Energy | -621.71590880 | Eh |
| Kinetic Energy | 309.64326808 | Eh |
| Virial Ratio | 2.00784571 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.55903 | -0.79419 | -0.23516 |
| y | 1.86640 | -1.46726 | 0.39914 |
| z | 0.16869 | -0.29961 | -0.13092 |
| μ [Debye] | 1.22365 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.07264072 | Eh |
| Final Single Point Energy | -312.07264072 | |
| Nuclear Repulsion | 383.52363496 | Eh |
Report data
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