GENERAL INFO
| Title: | benchmark_PBE0_cc-pVTZ_irc_point_98 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/325178 |
| 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 | 1.515474 |
| C1 | H2 | 1.093727 |
| C1 | H19 | 1.095710 |
| C1 | C3 | 1.557228 |
| C3 | C5 | 1.514973 |
| C3 | H16 | 1.094399 |
| C3 | H4 | 1.091988 |
| C5 | H21 | 1.091594 |
| C5 | C6 | 1.367467 |
| C6 | H15 | 1.089812 |
| C6 | C7 | 1.492505 |
| C7 | C10 | 1.566447 |
| C7 | H9 | 1.093839 |
| C7 | H8 | 1.095186 |
| C10 | H12 | 1.093420 |
| C10 | H11 | 1.096592 |
| C10 | C13 | 1.553506 |
| C13 | H17 | 1.094313 |
| C13 | H20 | 1.104579 |
| C13 | C14 | 1.478757 |
| C14 | H18 | 1.093155 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.07354924 | Eh |
| Nuclear Repulsion | 383.70186791 | Eh |
| Electronic Energy | -695.77541715 | Eh |
| One Electron Energy | -1168.30397978 | Eh |
| Two Electron Energy | 472.52856263 | Eh |
| Potential Energy | -621.71779441 | Eh |
| Kinetic Energy | 309.64424517 | Eh |
| Virial Ratio | 2.00784547 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.56021 | -0.78768 | -0.22748 |
| y | 1.86445 | -1.49215 | 0.37230 |
| z | 0.17048 | -0.30260 | -0.13212 |
| μ [Debye] | 1.15871 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.07354924 | Eh |
| Final Single Point Energy | -312.07354924 | |
| Nuclear Repulsion | 383.70186791 | Eh |
Report data
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