GENERAL INFO
| Title: | 2-ethylquinoline_H2O_3_IPA_0_a_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280432 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C11H18NO3 |
| 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 | 1.414855 |
| C1 | C2 | 1.368857 |
| C1 | H17 | 1.083229 |
| C2 | C3 | 1.408419 |
| C2 | H7 | 1.082999 |
| C3 | C4 | 1.406873 |
| C3 | N15 | 1.371094 |
| C4 | C5 | 1.416919 |
| C4 | C8 | 1.412991 |
| C5 | C6 | 1.365805 |
| C5 | H9 | 1.083551 |
| C6 | H10 | 1.082647 |
| C8 | C11 | 1.370055 |
| C8 | H13 | 1.084571 |
| C11 | C12 | 1.404306 |
| C11 | H14 | 1.079572 |
| C12 | C18 | 1.504408 |
| C12 | N15 | 1.326967 |
| N15 | H16 | 1.046588 |
| C18 | C21 | 1.524441 |
| C18 | H20 | 1.095232 |
| C18 | H19 | 1.092717 |
| C21 | H24 | 1.091558 |
| C21 | H23 | 1.091116 |
| C21 | H22 | 1.089690 |
| O25 | H27 | 0.971065 |
| O25 | H26 | 0.970921 |
| O28 | H29 | 0.959793 |
| O28 | H30 | 0.959669 |
| O31 | H32 | 0.960180 |
| O31 | H33 | 0.959989 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -710.78098632 | Eh |
| Nuclear Repulsion | 982.14073508 | Eh |
| Electronic Energy | -1692.92172140 | Eh |
| One Electron Energy | -2899.85976149 | Eh |
| Two Electron Energy | 1206.93804009 | Eh |
| Potential Energy | -1418.60860003 | Eh |
| Kinetic Energy | 707.82761372 | Eh |
| Virial Ratio | 2.00417245 | |
| Dispersion correction | -0.058940110 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.95721 | 11.23246 | -0.72475 |
| y | -9.59119 | 8.09868 | -1.49252 |
| z | 0.32748 | -0.29122 | 0.03626 |
| μ [Debye] | 4.21830 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -710.78098632 | Eh |
| Final Single Point Energy | -710.84491474 | |
| Nuclear Repulsion | 982.14073508 | Eh |
| Zero point vibrational energy | 0.2805045 | Eh |
| Dispersion correction | -0.058940110 | Eh |
| Total enthalpy | -710.54167466 | Eh |
| Final Gibbs free energy | -710.60329372 | Eh |
Report data
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