GENERAL INFO
| Title: | benchmark_PBE0_def2-TZVP_irc_point_63 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327097 |
| 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 | 1.453935 |
| C1 | H2 | 1.095687 |
| C1 | H19 | 1.092502 |
| C1 | C3 | 1.645853 |
| C3 | H4 | 1.093943 |
| C3 | H16 | 1.093535 |
| C3 | C5 | 1.517801 |
| C5 | H21 | 1.090160 |
| C5 | C6 | 1.340837 |
| C6 | C7 | 1.497384 |
| C6 | H15 | 1.093797 |
| C7 | C10 | 1.561820 |
| C7 | H8 | 1.094906 |
| C7 | H9 | 1.095101 |
| C10 | C13 | 1.581987 |
| C10 | H12 | 1.093407 |
| C10 | H11 | 1.095743 |
| C13 | H17 | 1.091801 |
| C13 | H20 | 1.112794 |
| C13 | C14 | 1.453638 |
| C14 | H18 | 1.094779 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.04795227 | Eh |
| Nuclear Repulsion | 379.38399888 | Eh |
| Electronic Energy | -691.43195115 | Eh |
| One Electron Energy | -1159.83652949 | Eh |
| Two Electron Energy | 468.40457834 | Eh |
| Potential Energy | -622.20136477 | Eh |
| Kinetic Energy | 310.15341250 | Eh |
| Virial Ratio | 2.00610840 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.35872 | -0.98609 | -0.62736 |
| y | 1.98254 | -0.66739 | 1.31516 |
| z | 0.17605 | -0.30206 | -0.12600 |
| μ [Debye] | 3.71755 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.04795227 | Eh |
| Final Single Point Energy | -312.04795227 | |
| Nuclear Repulsion | 379.38399888 | Eh |
Report data
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