GENERAL INFO
| Title: | 8-chloro-2-methylquinoline_H2O_0_ACN_2_a_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280403 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C14H15ClN3 |
| 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 | 1.409394 |
| C1 | C2 | 1.369492 |
| C1 | H7 | 1.082449 |
| C2 | Cl21 | 1.720138 |
| C2 | C3 | 1.412690 |
| C3 | C4 | 1.407511 |
| C3 | N15 | 1.373970 |
| C4 | C8 | 1.416398 |
| C4 | C5 | 1.414300 |
| C5 | C6 | 1.366231 |
| C5 | H9 | 1.083106 |
| C6 | H10 | 1.082416 |
| C8 | C11 | 1.366106 |
| C8 | H13 | 1.084417 |
| C11 | C12 | 1.405356 |
| C11 | H14 | 1.082019 |
| C12 | C17 | 1.493767 |
| C12 | N15 | 1.330835 |
| N15 | H16 | 1.029072 |
| C17 | H19 | 1.091193 |
| C17 | H18 | 1.090786 |
| C17 | H20 | 1.087238 |
| C22 | C23 | 1.460235 |
| C22 | N27 | 1.147913 |
| C23 | H24 | 1.089808 |
| C23 | H26 | 1.089800 |
| C23 | H25 | 1.089798 |
| C28 | C29 | 1.458963 |
| C28 | N33 | 1.146795 |
| C29 | H31 | 1.089876 |
| C29 | H32 | 1.089856 |
| C29 | H30 | 1.089811 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1167.30042834 | Eh |
| Nuclear Repulsion | 1255.99605157 | Eh |
| Electronic Energy | -2423.29647991 | Eh |
| One Electron Energy | -4067.70849384 | Eh |
| Two Electron Energy | 1644.41201393 | Eh |
| Potential Energy | -2330.68903123 | Eh |
| Kinetic Energy | 1163.38860289 | Eh |
| Virial Ratio | 2.00336244 | |
| Dispersion correction | -0.069064047 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.54912 | 14.17017 | -1.37895 |
| y | 9.81282 | -9.08140 | 0.73142 |
| z | 13.51673 | -12.84530 | 0.67143 |
| μ [Debye] | 4.31904 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1167.30042834 | Eh |
| Final Single Point Energy | -1167.37098417 | |
| Nuclear Repulsion | 1255.99605157 | Eh |
| Zero point vibrational energy | 0.26253087 | Eh |
| Dispersion correction | -0.069064047 | Eh |
| Total enthalpy | -1167.08632707 | Eh |
| Final Gibbs free energy | -1167.15452678 | Eh |
Report data
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