GENERAL INFO
| Title: | benchmark_PBE0-D3BJ_cc-pVTZ_irc_point_74 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/326157 |
| 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 | 1.485678 |
| C1 | H2 | 1.096061 |
| C1 | H19 | 1.094975 |
| C1 | C3 | 1.579928 |
| C3 | H4 | 1.093781 |
| C3 | H16 | 1.094788 |
| C3 | C5 | 1.522952 |
| C5 | H21 | 1.091084 |
| C5 | C6 | 1.349562 |
| C6 | C7 | 1.493850 |
| C6 | H15 | 1.091997 |
| C7 | C10 | 1.562991 |
| C7 | H8 | 1.094914 |
| C7 | H9 | 1.095286 |
| C10 | H12 | 1.093688 |
| C10 | H11 | 1.096091 |
| C10 | C13 | 1.578657 |
| C13 | H17 | 1.092571 |
| C13 | H20 | 1.109518 |
| C13 | C14 | 1.456389 |
| C14 | H18 | 1.094797 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.05209219 | Eh |
| Nuclear Repulsion | 380.29593856 | Eh |
| Electronic Energy | -692.34803075 | Eh |
| One Electron Energy | -1161.59330884 | Eh |
| Two Electron Energy | 469.24527809 | Eh |
| Potential Energy | -621.68621486 | Eh |
| Kinetic Energy | 309.63412267 | Eh |
| Virial Ratio | 2.00780912 | |
| Dispersion correction | -0.018877224 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.46804 | -0.88875 | -0.42071 |
| y | 1.95280 | -0.91702 | 1.03578 |
| z | 0.14647 | -0.26875 | -0.12228 |
| μ [Debye] | 2.85857 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.05209219 | Eh |
| Final Single Point Energy | -312.07096941 | |
| Nuclear Repulsion | 380.29593856 | Eh |
| Dispersion correction | -0.018877224 | Eh |
Report data
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