GENERAL INFO
| Title: | 2-methyl-6-ethoxyquinoline_H2O_1_IPA_0_a_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280419 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C12H16NO2 |
| 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 | 1.419655 |
| C1 | C2 | 1.370714 |
| C1 | H16 | 1.080641 |
| C2 | C3 | 1.402176 |
| C2 | H7 | 1.083459 |
| C3 | C4 | 1.407758 |
| C3 | N14 | 1.377665 |
| C4 | C8 | 1.420717 |
| C4 | C5 | 1.403794 |
| C5 | C6 | 1.380311 |
| C5 | H9 | 1.082755 |
| C6 | O21 | 1.339214 |
| C8 | C10 | 1.365489 |
| C8 | H12 | 1.084267 |
| C10 | C11 | 1.408358 |
| C10 | H13 | 1.081706 |
| C11 | C17 | 1.494538 |
| C11 | N14 | 1.323133 |
| N14 | H15 | 1.025668 |
| C17 | H19 | 1.092044 |
| C17 | H20 | 1.090959 |
| C17 | H18 | 1.088996 |
| O21 | C22 | 1.436669 |
| C22 | C25 | 1.511197 |
| C22 | H24 | 1.094584 |
| C22 | H23 | 1.094580 |
| C25 | H27 | 1.091117 |
| C25 | H28 | 1.090399 |
| C25 | H26 | 1.090397 |
| O29 | H30 | 0.960825 |
| O29 | H31 | 0.960816 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -672.40311007 | Eh |
| Nuclear Repulsion | 958.87768522 | Eh |
| Electronic Energy | -1631.28079529 | Eh |
| One Electron Energy | -2798.26523993 | Eh |
| Two Electron Energy | 1166.98444464 | Eh |
| Potential Energy | -1341.86911668 | Eh |
| Kinetic Energy | 669.46600661 | Eh |
| Virial Ratio | 2.00438723 | |
| Dispersion correction | -0.060702134 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.35287 | -4.72578 | -2.37291 |
| y | -5.30063 | 3.58703 | -1.71360 |
| z | 0.65305 | -0.56568 | 0.08738 |
| μ [Debye] | 7.44307 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -672.40311007 | Eh |
| Final Single Point Energy | -672.46449201 | |
| Nuclear Repulsion | 958.87768522 | Eh |
| Zero point vibrational energy | 0.26405926 | Eh |
| Dispersion correction | -0.060702134 | Eh |
| Total enthalpy | -672.18357898 | Eh |
| Final Gibbs free energy | -672.24120932 | Eh |
Report data
This HTML file
