GENERAL INFO
| Title: | 2-ethylquinoline_H2O_1_ACN_0_a_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280450 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C11H14NO |
| 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 | 1.414470 |
| C1 | C2 | 1.369460 |
| C1 | H17 | 1.083178 |
| C2 | C3 | 1.406875 |
| C2 | H7 | 1.083146 |
| C3 | C4 | 1.407181 |
| C3 | N15 | 1.372957 |
| C4 | C5 | 1.417015 |
| C4 | C8 | 1.411996 |
| C5 | C6 | 1.365793 |
| C5 | H9 | 1.083457 |
| C6 | H10 | 1.082525 |
| C8 | C11 | 1.371773 |
| C8 | H13 | 1.084568 |
| C11 | C12 | 1.401204 |
| C11 | H14 | 1.079431 |
| C12 | C18 | 1.504256 |
| C12 | N15 | 1.330871 |
| N15 | H16 | 1.026770 |
| C18 | C21 | 1.523820 |
| C18 | H20 | 1.094344 |
| C18 | H19 | 1.094329 |
| C21 | H24 | 1.091270 |
| C21 | H23 | 1.091266 |
| C21 | H22 | 1.089469 |
| O25 | H27 | 0.960779 |
| O25 | H26 | 0.960779 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -557.79810088 | Eh |
| Nuclear Repulsion | 759.77793271 | Eh |
| Electronic Energy | -1317.57603360 | Eh |
| One Electron Energy | -2246.47697232 | Eh |
| Two Electron Energy | 928.90093873 | Eh |
| Potential Energy | -1112.93463161 | Eh |
| Kinetic Energy | 555.13653072 | Eh |
| Virial Ratio | 2.00479444 | |
| Dispersion correction | -0.054995493 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.81880 | 10.08203 | -0.73677 |
| y | 2.69594 | -1.67592 | 1.02001 |
| z | 0.00174 | -0.00223 | -0.00049 |
| μ [Debye] | 3.19828 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 1828.80394 | -1859.76622 | -0.00002 |
| yy | .00022 | .00000 | 877.37109 |
| zz | -906.30333 | 0.78070 | 0.62490 |
| xy | -0.00013 | 15.25530 | -72.00803 |
| xz | -0.62 | 0.78 | -0.00 |
| yz | -23.50277 | 18.98031 | 4 |
| 1/3 trace | 292.665323 |
| Anisotropy | 885.909497 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -557.79810088 | Eh |
| Final Single Point Energy | -557.85351579 | |
| Nuclear Repulsion | 759.77793271 | Eh |
| Zero point vibrational energy | 0.2318657 | Eh |
| Dispersion correction | -0.054995493 | Eh |
| Total enthalpy | -557.60722304 | Eh |
| Final Gibbs free energy | -557.65888629 | Eh |
Report data
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