GENERAL INFO
| Title: | 8-chloro-2-methylquinoline_H2O_0_ACN_1_w_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280405 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C12H12ClN2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.410648 |
| C1 | C2 | 1.369642 |
| C1 | H7 | 1.082663 |
| C2 | Cl21 | 1.724146 |
| C2 | C3 | 1.408037 |
| C3 | C4 | 1.404804 |
| C3 | N15 | 1.373286 |
| C4 | C8 | 1.417802 |
| C4 | C5 | 1.414561 |
| C5 | C6 | 1.368399 |
| C5 | H9 | 1.082616 |
| C6 | H10 | 1.082455 |
| C8 | C11 | 1.370601 |
| C8 | H13 | 1.085251 |
| C11 | C12 | 1.401880 |
| C11 | H14 | 1.081612 |
| C12 | C17 | 1.493090 |
| C12 | N15 | 1.329604 |
| N15 | H16 | 1.014219 |
| C17 | H19 | 1.091458 |
| C17 | H18 | 1.091335 |
| C17 | H20 | 1.089666 |
| C22 | C24 | 1.459976 |
| C22 | N23 | 1.147976 |
| C24 | H26 | 1.089826 |
| C24 | H25 | 1.089808 |
| C24 | H27 | 1.089807 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1034.42789379 | Eh |
| Nuclear Repulsion | 967.11027575 | Eh |
| Electronic Energy | -2001.53816954 | Eh |
| One Electron Energy | -3313.66684257 | Eh |
| Two Electron Energy | 1312.12867303 | Eh |
| Potential Energy | -2065.70559087 | Eh |
| Kinetic Energy | 1031.27769708 | Eh |
| Virial Ratio | 2.00305465 | |
| Dispersion correction | -0.059886402 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.49083 | -18.49068 | 1.00015 |
| y | 9.04810 | -7.70474 | 1.34336 |
| z | -0.00488 | 0.00379 | -0.00109 |
| μ [Debye] | 4.25698 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1034.42789379 | Eh |
| Nuclear Repulsion | 967.11027575 | Eh |
| Zero point vibrational energy | 0.21571719 | Eh |
| Dispersion correction | -0.059886402 | Eh |
Report data
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