GENERAL INFO
| Title: | benchmark_PBE0-D3BJ_def2-TZVP_irc_point_79 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324637 |
| 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 | 1.493668 |
| C1 | H2 | 1.095449 |
| C1 | H19 | 1.095601 |
| C1 | C3 | 1.570732 |
| C3 | H4 | 1.093511 |
| C3 | H16 | 1.094833 |
| C3 | C5 | 1.521296 |
| C5 | H21 | 1.091326 |
| C5 | C6 | 1.353151 |
| C6 | C7 | 1.493227 |
| C6 | H15 | 1.091305 |
| C7 | C10 | 1.563269 |
| C7 | H8 | 1.094999 |
| C7 | H9 | 1.095048 |
| C10 | H12 | 1.093739 |
| C10 | H11 | 1.096299 |
| C10 | C13 | 1.574009 |
| C13 | H17 | 1.092949 |
| C13 | H20 | 1.108517 |
| C13 | C14 | 1.460108 |
| C14 | H18 | 1.094658 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.06050153 | Eh |
| Nuclear Repulsion | 380.83062966 | Eh |
| Electronic Energy | -692.89113119 | Eh |
| One Electron Energy | -1162.69319880 | Eh |
| Two Electron Energy | 469.80206761 | Eh |
| Potential Energy | -622.21904699 | Eh |
| Kinetic Energy | 310.15854546 | Eh |
| Virial Ratio | 2.00613221 | |
| Dispersion correction | -0.018897233 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.49948 | -0.87290 | -0.37342 |
| y | 1.93027 | -1.03141 | 0.89886 |
| z | 0.14651 | -0.26957 | -0.12306 |
| μ [Debye] | 2.49373 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.06050153 | Eh |
| Final Single Point Energy | -312.07939876 | |
| Nuclear Repulsion | 380.83062966 | Eh |
| Dispersion correction | -0.018897233 | Eh |
Report data
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