GENERAL INFO
| Title: | benchmark_PBE0-D3BJ_cc-pVTZ_irc_point_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324753 |
| 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 | 1.519517 |
| C1 | H2 | 1.094525 |
| C1 | H19 | 1.091508 |
| C1 | C3 | 1.624678 |
| C3 | C5 | 1.519332 |
| C3 | H16 | 1.094478 |
| C3 | H4 | 1.091481 |
| C5 | H21 | 1.092423 |
| C5 | C6 | 1.374307 |
| C6 | C7 | 1.519003 |
| C6 | H15 | 1.093121 |
| C7 | C10 | 1.625706 |
| C7 | H8 | 1.094496 |
| C7 | H9 | 1.091397 |
| C10 | H12 | 1.091447 |
| C10 | H11 | 1.094423 |
| C10 | C13 | 1.519046 |
| C13 | H20 | 1.095173 |
| C13 | C14 | 1.373861 |
| C14 | H18 | 1.093398 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.01756481 | Eh |
| Nuclear Repulsion | 382.93506206 | Eh |
| Electronic Energy | -694.95262687 | Eh |
| One Electron Energy | -1166.33939489 | Eh |
| Two Electron Energy | 471.38676802 | Eh |
| Potential Energy | -621.62375619 | Eh |
| Kinetic Energy | 309.60619138 | Eh |
| Virial Ratio | 2.00778852 | |
| Dispersion correction | -0.019072597 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00135 | 0.00178 | 0.00043 |
| y | -0.00438 | 0.00340 | -0.00098 |
| z | 0.00389 | -0.00447 | -0.00057 |
| μ [Debye] | 0.00309 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.01756481 | Eh |
| Final Single Point Energy | -312.03663741 | |
| Nuclear Repulsion | 382.93506206 | Eh |
| Dispersion correction | -0.019072597 | Eh |
Report data
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