GENERAL INFO
| Title: | benchmark_PBE0-D3BJ_def2-TZVP_irc_point_75 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/326686 |
| 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 | 1.487464 |
| C1 | H2 | 1.095950 |
| C1 | H19 | 1.095120 |
| C1 | C3 | 1.577626 |
| C3 | H4 | 1.093733 |
| C3 | H16 | 1.094808 |
| C3 | C5 | 1.522657 |
| C5 | H21 | 1.091138 |
| C5 | C6 | 1.350283 |
| C6 | C7 | 1.493698 |
| C6 | H15 | 1.091849 |
| C7 | C10 | 1.563031 |
| C7 | H8 | 1.094931 |
| C7 | H9 | 1.095246 |
| C10 | H12 | 1.093704 |
| C10 | H11 | 1.096135 |
| C10 | C13 | 1.577826 |
| C13 | H17 | 1.092647 |
| C13 | H20 | 1.109301 |
| C13 | C14 | 1.457082 |
| C14 | H18 | 1.094781 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.05719310 | Eh |
| Nuclear Repulsion | 380.39487109 | Eh |
| Electronic Energy | -692.45206419 | Eh |
| One Electron Energy | -1161.83286426 | Eh |
| Two Electron Energy | 469.38080008 | Eh |
| Potential Energy | -622.21562500 | Eh |
| Kinetic Energy | 310.15843190 | Eh |
| Virial Ratio | 2.00612191 | |
| Dispersion correction | -0.018881125 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.47501 | -0.88670 | -0.41169 |
| y | 1.94834 | -0.93691 | 1.01144 |
| z | 0.14615 | -0.26902 | -0.12287 |
| μ [Debye] | 2.79319 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.0571931 | Eh |
| Final Single Point Energy | -312.07607422 | |
| Nuclear Repulsion | 380.39487109 | Eh |
| Dispersion correction | -0.018881125 | Eh |
Report data
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