GENERAL INFO
| Title: | 2-methyl-6-ethoxyquinoline_H2O_0_IPA_0_a_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280423 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C12H14NO |
| Calculation type: | Geometry optimization |
| Method: | DFT ( wB97X-D3BJ Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.421015 |
| C1 | C2 | 1.370196 |
| C1 | H16 | 1.080668 |
| C2 | C3 | 1.401282 |
| C2 | H7 | 1.084250 |
| C3 | C4 | 1.409191 |
| C3 | N14 | 1.376740 |
| C4 | C8 | 1.417613 |
| C4 | C5 | 1.404495 |
| C5 | C6 | 1.380214 |
| C5 | H9 | 1.082694 |
| C6 | O21 | 1.336400 |
| C8 | C10 | 1.369755 |
| C8 | H12 | 1.084308 |
| C10 | C11 | 1.402612 |
| C10 | H13 | 1.081100 |
| C11 | C17 | 1.495159 |
| C11 | N14 | 1.329261 |
| N14 | H15 | 1.012244 |
| C17 | H19 | 1.092421 |
| C17 | H18 | 1.092416 |
| C17 | H20 | 1.087314 |
| O21 | C22 | 1.438896 |
| C22 | C25 | 1.510879 |
| C22 | H24 | 1.094410 |
| C22 | H23 | 1.094409 |
| C25 | H27 | 1.091060 |
| C25 | H28 | 1.090346 |
| C25 | H26 | 1.090345 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -595.90446863 | Eh |
| Nuclear Repulsion | 840.19366969 | Eh |
| Electronic Energy | -1436.09813832 | Eh |
| One Electron Energy | -2456.48988666 | Eh |
| Two Electron Energy | 1020.39174834 | Eh |
| Potential Energy | -1189.16283562 | Eh |
| Kinetic Energy | 593.25836699 | Eh |
| Virial Ratio | 2.00446029 | |
| Dispersion correction | -0.057920179 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.21353 | -6.56148 | -2.34794 |
| y | -2.13405 | 1.09542 | -1.03863 |
| z | 0.00578 | -0.00402 | 0.00176 |
| μ [Debye] | 6.52583 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -595.90446863 | Eh |
| Final Single Point Energy | -595.96243331 | |
| Nuclear Repulsion | 840.19366969 | Eh |
| Zero point vibrational energy | 0.23966776 | Eh |
| Dispersion correction | -0.057920179 | Eh |
| Total enthalpy | -595.70996867 | Eh |
| Final Gibbs free energy | -595.75995962 | Eh |
Report data
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