GENERAL INFO
| Title: | 2-ethylquinoline_H2O_2_ACN_0_a_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280448 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C11H16NO2 |
| 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 | 1.414774 |
| C1 | C2 | 1.369099 |
| C1 | H17 | 1.083199 |
| C2 | C3 | 1.407746 |
| C2 | H7 | 1.083067 |
| C3 | C4 | 1.407069 |
| C3 | N15 | 1.371715 |
| C4 | C5 | 1.417063 |
| C4 | C8 | 1.412362 |
| C5 | C6 | 1.365742 |
| C5 | H9 | 1.083503 |
| C6 | H10 | 1.082580 |
| C8 | C11 | 1.371086 |
| C8 | H13 | 1.084567 |
| C11 | C12 | 1.402613 |
| C11 | H14 | 1.079478 |
| C12 | C18 | 1.504471 |
| C12 | N15 | 1.328953 |
| N15 | H16 | 1.035649 |
| C18 | C21 | 1.523731 |
| C18 | H19 | 1.094699 |
| C18 | H20 | 1.093738 |
| C21 | H23 | 1.091404 |
| C21 | H24 | 1.091290 |
| C21 | H22 | 1.089582 |
| O25 | H27 | 0.975628 |
| O25 | H26 | 0.958846 |
| O28 | H29 | 0.960333 |
| O28 | H30 | 0.960214 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -634.29370433 | Eh |
| Nuclear Repulsion | 865.05947279 | Eh |
| Electronic Energy | -1499.35317711 | Eh |
| One Electron Energy | -2561.32098161 | Eh |
| Two Electron Energy | 1061.96780450 | Eh |
| Potential Energy | -1265.82993654 | Eh |
| Kinetic Energy | 631.53623221 | Eh |
| Virial Ratio | 2.00436629 | |
| Dispersion correction | -0.057036130 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.60873 | 10.85938 | -0.74935 |
| y | -7.00445 | 5.74644 | -1.25801 |
| z | -2.11124 | 1.63642 | -0.47482 |
| μ [Debye] | 3.91270 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -634.29370433 | Eh |
| Final Single Point Energy | -634.35071044 | |
| Nuclear Repulsion | 865.05947279 | Eh |
| Zero point vibrational energy | 0.2565371 | Eh |
| Dispersion correction | -0.057036130 | Eh |
| Total enthalpy | -634.07654885 | Eh |
| Final Gibbs free energy | -634.13786958 | Eh |
Report data
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