GENERAL INFO
| Title: | 2-methyl-6-ethoxyquinoline_H2O_0_IPA_1_a_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280422 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C15H22NO2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3BJ Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.419545 |
| C1 | C2 | 1.370622 |
| C1 | H16 | 1.080654 |
| C2 | C3 | 1.402652 |
| C2 | H7 | 1.083230 |
| C3 | C4 | 1.407440 |
| C3 | N14 | 1.376497 |
| C4 | C8 | 1.421062 |
| C4 | C5 | 1.403938 |
| C5 | C6 | 1.380111 |
| C5 | H9 | 1.082774 |
| C6 | O21 | 1.339878 |
| C8 | C10 | 1.365036 |
| C8 | H12 | 1.084268 |
| C10 | C11 | 1.409290 |
| C10 | H13 | 1.081760 |
| C11 | C17 | 1.494741 |
| C11 | N14 | 1.321741 |
| N14 | H15 | 1.032317 |
| C17 | H20 | 1.091852 |
| C17 | H18 | 1.091292 |
| C17 | H19 | 1.088849 |
| O21 | C22 | 1.436171 |
| C22 | C25 | 1.511264 |
| C22 | H24 | 1.094679 |
| C22 | H23 | 1.094633 |
| C25 | H27 | 1.091144 |
| C25 | H28 | 1.090414 |
| C25 | H26 | 1.090396 |
| C29 | C33 | 1.518138 |
| C29 | H31 | 1.092801 |
| C29 | H32 | 1.092539 |
| C29 | H30 | 1.091237 |
| C33 | C35 | 1.516300 |
| C33 | O39 | 1.450915 |
| C33 | H34 | 1.094700 |
| C35 | H37 | 1.093168 |
| C35 | H36 | 1.091987 |
| C35 | H38 | 1.090261 |
| O39 | H40 | 0.960162 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -790.44001311 | Eh |
| Nuclear Repulsion | 1306.99414582 | Eh |
| Electronic Energy | -2097.43415892 | Eh |
| One Electron Energy | -3647.45632545 | Eh |
| Two Electron Energy | 1550.02216653 | Eh |
| Potential Energy | -1577.31611667 | Eh |
| Kinetic Energy | 786.87610356 | Eh |
| Virial Ratio | 2.00452919 | |
| Dispersion correction | -0.076369332 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.74599 | 0.05229 | -1.69369 |
| y | -14.99257 | 14.43311 | -0.55945 |
| z | -5.77721 | 5.92542 | 0.14821 |
| μ [Debye] | 4.54943 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -790.44001311 | Eh |
| Final Single Point Energy | -790.51656373 | |
| Nuclear Repulsion | 1306.99414582 | Eh |
| Zero point vibrational energy | 0.35022841 | Eh |
| Dispersion correction | -0.076369332 | Eh |
| Total enthalpy | -790.14629607 | Eh |
| Final Gibbs free energy | -790.21179487 | Eh |
Report data
This HTML file
