GENERAL INFO
| Title: | 8-chloro-2-methylquinoline_H2O_1_ACN_0_a_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280402 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C10H11ClNO |
| Calculation type: | Geometry optimization Minimum |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.408051 |
| C1 | C2 | 1.370786 |
| C1 | H7 | 1.082517 |
| C2 | Cl21 | 1.720510 |
| C2 | C3 | 1.411020 |
| C3 | C4 | 1.407740 |
| C3 | N15 | 1.378715 |
| C4 | C8 | 1.417305 |
| C4 | C5 | 1.413004 |
| C5 | C6 | 1.367079 |
| C5 | H9 | 1.083061 |
| C6 | H10 | 1.082367 |
| C8 | C11 | 1.364198 |
| C8 | H13 | 1.084295 |
| C11 | C12 | 1.406530 |
| C11 | H14 | 1.081564 |
| C12 | C17 | 1.492866 |
| C12 | N15 | 1.329236 |
| N15 | H16 | 1.027868 |
| C17 | H19 | 1.091941 |
| C17 | H18 | 1.091937 |
| C17 | H20 | 1.086465 |
| O22 | H24 | 0.961052 |
| O22 | H23 | 0.961052 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -978.05436150 | Eh |
| Nuclear Repulsion | 864.75606624 | Eh |
| Electronic Energy | -1842.81042774 | Eh |
| One Electron Energy | -3037.55085232 | Eh |
| Two Electron Energy | 1194.74042457 | Eh |
| Potential Energy | -1952.91976151 | Eh |
| Kinetic Energy | 974.86540000 | Eh |
| Virial Ratio | 2.00327118 | |
| Dispersion correction | -0.055653159 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.04496 | -7.92116 | 1.12380 |
| y | -8.76324 | 7.99081 | -0.77244 |
| z | 0.00016 | -0.00019 | -0.00003 |
| μ [Debye] | 3.46616 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -978.0543615 | Eh |
| Nuclear Repulsion | 864.75606624 | Eh |
| Zero point vibrational energy | 0.19319346 | Eh |
| Dispersion correction | -0.055653159 | Eh |
Report data
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