GENERAL INFO
| Title: | 2-methyl-6-ethoxyquinoline_H2O_1_IPA_1_b_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280417 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C15H24NO3 |
| 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 | 1.419440 |
| C1 | C2 | 1.370472 |
| C1 | H16 | 1.080653 |
| C2 | C3 | 1.403231 |
| C2 | H7 | 1.083086 |
| C3 | C4 | 1.407277 |
| C3 | N14 | 1.375667 |
| C4 | C8 | 1.421252 |
| C4 | C5 | 1.404264 |
| C5 | C6 | 1.379682 |
| C5 | H9 | 1.082800 |
| C6 | O21 | 1.341233 |
| C8 | C10 | 1.364565 |
| C8 | H12 | 1.084269 |
| C10 | C11 | 1.410328 |
| C10 | H13 | 1.081817 |
| C11 | C17 | 1.495031 |
| C11 | N14 | 1.320285 |
| N14 | H15 | 1.040972 |
| C17 | H18 | 1.091823 |
| C17 | H20 | 1.091418 |
| C17 | H19 | 1.088666 |
| O21 | C22 | 1.435132 |
| C22 | C25 | 1.511428 |
| C22 | H24 | 1.094730 |
| C22 | H23 | 1.094726 |
| C25 | H27 | 1.091172 |
| C25 | H26 | 1.090437 |
| C25 | H28 | 1.090430 |
| C29 | C33 | 1.519930 |
| C29 | H32 | 1.092976 |
| C29 | H31 | 1.091581 |
| C29 | H30 | 1.091575 |
| C33 | C35 | 1.517700 |
| C33 | O39 | 1.441829 |
| C33 | H34 | 1.095524 |
| C35 | H37 | 1.093529 |
| C35 | H36 | 1.092158 |
| C35 | H38 | 1.090410 |
| O39 | H40 | 0.971607 |
| O41 | H43 | 0.959870 |
| O41 | H42 | 0.959753 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -866.93191719 | Eh |
| Nuclear Repulsion | 1443.43332884 | Eh |
| Electronic Energy | -2310.36524603 | Eh |
| One Electron Energy | -4024.84307532 | Eh |
| Two Electron Energy | 1714.47782928 | Eh |
| Potential Energy | -1730.01266006 | Eh |
| Kinetic Energy | 863.08074286 | Eh |
| Virial Ratio | 2.00446213 | |
| Dispersion correction | -0.079039423 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.46902 | 1.64079 | -1.82823 |
| y | -17.07495 | 16.23555 | -0.83940 |
| z | -3.79985 | 4.45774 | 0.65789 |
| μ [Debye] | 5.37987 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -866.93191719 | Eh |
| Final Single Point Energy | -867.01237093 | |
| Nuclear Repulsion | 1443.43332884 | Eh |
| Zero point vibrational energy | 0.37420768 | Eh |
| Dispersion correction | -0.079039423 | Eh |
| Total enthalpy | -866.61220638 | Eh |
| Final Gibbs free energy | -866.68666325 | Eh |
Report data
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