GENERAL INFO
| Title: | 8-chloro-2-methylquinoline_H2O_0_ACN_1_x_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280404 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C12H12ClN2 |
| 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 | 1.410457 |
| C1 | C2 | 1.369228 |
| C1 | H7 | 1.082531 |
| C2 | Cl21 | 1.723318 |
| C2 | C3 | 1.409092 |
| C3 | C4 | 1.404169 |
| C3 | N15 | 1.373082 |
| C4 | C8 | 1.418997 |
| C4 | C5 | 1.413871 |
| C5 | C6 | 1.368002 |
| C5 | H9 | 1.083031 |
| C6 | H10 | 1.082419 |
| C8 | C11 | 1.367568 |
| C8 | H13 | 1.084420 |
| C11 | C12 | 1.405647 |
| C11 | H14 | 1.082208 |
| C12 | C17 | 1.490585 |
| C12 | N15 | 1.329337 |
| N15 | H16 | 1.014397 |
| C17 | H19 | 1.093043 |
| C17 | H20 | 1.090101 |
| C17 | H18 | 1.088821 |
| C22 | C24 | 1.460072 |
| C22 | N23 | 1.148086 |
| C24 | H26 | 1.089827 |
| C24 | H27 | 1.089821 |
| C24 | H25 | 1.089806 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1034.42779124 | Eh |
| Nuclear Repulsion | 959.45216863 | Eh |
| Electronic Energy | -1993.87995987 | Eh |
| One Electron Energy | -3298.27409495 | Eh |
| Two Electron Energy | 1304.39413508 | Eh |
| Potential Energy | -2065.70609721 | Eh |
| Kinetic Energy | 1031.27830597 | Eh |
| Virial Ratio | 2.00305396 | |
| Dispersion correction | -0.059895003 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.74217 | -22.10854 | 1.63363 |
| y | 4.93402 | -4.57013 | 0.36390 |
| z | 0.40812 | -0.34834 | 0.05978 |
| μ [Debye] | 4.25685 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1034.42779124 | Eh |
| Final Single Point Energy | -1034.48852459 | |
| Nuclear Repulsion | 959.45216863 | Eh |
| Zero point vibrational energy | 0.21561529 | Eh |
| Dispersion correction | -0.059895003 | Eh |
| Total enthalpy | -1034.25857489 | Eh |
| Final Gibbs free energy | -1034.31123308 | Eh |
Report data
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