GENERAL INFO
| Title: | 8-chloro-2-methylquinoline_H2O_2_ACN_0_a_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280398 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C10H13ClNO2 |
| 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 | 1.409279 |
| C1 | C2 | 1.369772 |
| C1 | H16 | 1.082518 |
| C2 | Cl23 | 1.720967 |
| C2 | C3 | 1.412910 |
| C3 | C4 | 1.409071 |
| C3 | N14 | 1.373899 |
| C4 | C7 | 1.414985 |
| C4 | C5 | 1.414361 |
| C5 | C6 | 1.365854 |
| C5 | H8 | 1.083083 |
| C6 | H9 | 1.082365 |
| C7 | C10 | 1.366255 |
| C7 | H12 | 1.084313 |
| C10 | C11 | 1.404645 |
| C10 | H13 | 1.081015 |
| C11 | C24 | 1.494405 |
| C11 | N14 | 1.329922 |
| N14 | H15 | 1.037586 |
| O17 | H19 | 0.973126 |
| O17 | H18 | 0.958681 |
| O20 | H22 | 0.960771 |
| O20 | H21 | 0.960659 |
| C24 | H25 | 1.092261 |
| C24 | H26 | 1.090022 |
| C24 | H27 | 1.087493 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1054.54964468 | Eh |
| Nuclear Repulsion | 984.43321900 | Eh |
| Electronic Energy | -2038.98286368 | Eh |
| One Electron Energy | -3381.15752098 | Eh |
| Two Electron Energy | 1342.17465730 | Eh |
| Potential Energy | -2105.84689261 | Eh |
| Kinetic Energy | 1051.29724793 | Eh |
| Virial Ratio | 2.00309370 | |
| Dispersion correction | -0.058336403 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.05727 | 14.42867 | -1.62860 |
| y | -0.36391 | 0.29559 | -0.06832 |
| z | -4.40846 | 3.59029 | -0.81817 |
| μ [Debye] | 4.63584 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1054.54964468 | Eh |
| Final Single Point Energy | -1054.60801535 | |
| Nuclear Repulsion | 984.433219 | Eh |
| Zero point vibrational energy | 0.21826412 | Eh |
| Dispersion correction | -0.058336403 | Eh |
| Total enthalpy | -1054.37254959 | Eh |
| Final Gibbs free energy | -1054.43213989 | Eh |
Report data
This HTML file
