GENERAL INFO
| Title: | benchmark_B3LYP-D3BJ_def2-TZVP_irc_point_84 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327645 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C8H13 |
| Calculation type: | Single point |
| Method: | DFT ( b3lyp ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C14 | 1.500001 |
| C1 | H2 | 1.094831 |
| C1 | H19 | 1.095973 |
| C1 | C3 | 1.565182 |
| C3 | C5 | 1.519462 |
| C3 | H16 | 1.094786 |
| C3 | H4 | 1.093165 |
| C5 | H21 | 1.091513 |
| C5 | C6 | 1.356796 |
| C6 | C7 | 1.492865 |
| C6 | H15 | 1.090747 |
| C7 | C10 | 1.563813 |
| C7 | H8 | 1.095080 |
| C7 | H9 | 1.094742 |
| C10 | H12 | 1.093720 |
| C10 | H11 | 1.096470 |
| C10 | C13 | 1.568588 |
| C13 | H17 | 1.093337 |
| C13 | H20 | 1.107593 |
| C13 | C14 | 1.464335 |
| C14 | H18 | 1.094370 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.23773352 | Eh |
| Nuclear Repulsion | 381.46619396 | Eh |
| Electronic Energy | -693.70392747 | Eh |
| One Electron Energy | -1163.96336715 | Eh |
| Two Electron Energy | 470.25943968 | Eh |
| Potential Energy | -622.76612501 | Eh |
| Kinetic Energy | 310.52839149 | Eh |
| Virial Ratio | 2.00550462 | |
| Dispersion correction | -0.036705805 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.52363 | -0.85514 | -0.33152 |
| y | 1.90836 | -1.16469 | 0.74367 |
| z | 0.14980 | -0.27344 | -0.12364 |
| μ [Debye] | 2.09331 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.23773352 | Eh |
| Final Single Point Energy | -312.27443932 | |
| Nuclear Repulsion | 381.46619396 | Eh |
| Dispersion correction | -0.036705805 | Eh |
Report data
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