GENERAL INFO
| Title: | benchmark_PBE0_def2-TZVP_irc_point_69 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/326171 |
| 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 | 1.474526 |
| C1 | H2 | 1.096384 |
| C1 | H19 | 1.094085 |
| C1 | C3 | 1.598024 |
| C3 | H4 | 1.093971 |
| C3 | H16 | 1.094532 |
| C3 | C5 | 1.523546 |
| C5 | H21 | 1.090755 |
| C5 | C6 | 1.345763 |
| C6 | C7 | 1.494926 |
| C6 | H15 | 1.092802 |
| C7 | C10 | 1.562736 |
| C7 | H8 | 1.094854 |
| C7 | H9 | 1.095378 |
| C10 | C13 | 1.581738 |
| C10 | H12 | 1.093578 |
| C10 | H11 | 1.095884 |
| C13 | H17 | 1.092184 |
| C13 | H20 | 1.110822 |
| C13 | C14 | 1.453571 |
| C14 | H18 | 1.094806 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.05249271 | Eh |
| Nuclear Repulsion | 379.85044760 | Eh |
| Electronic Energy | -691.90294031 | Eh |
| One Electron Energy | -1160.75720436 | Eh |
| Two Electron Energy | 468.85426405 | Eh |
| Potential Energy | -622.20916588 | Eh |
| Kinetic Energy | 310.15667317 | Eh |
| Virial Ratio | 2.00611246 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.42650 | -0.91883 | -0.49233 |
| y | 1.97302 | -0.79406 | 1.17897 |
| z | 0.15210 | -0.27515 | -0.12304 |
| μ [Debye] | 3.26251 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.05249271 | Eh |
| Final Single Point Energy | -312.05249271 | |
| Nuclear Repulsion | 379.8504476 | Eh |
Report data
This HTML file
