GENERAL INFO
| Title: | 8-chloro-2-methylquinoline_H2O_1_ACN_0_w_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280401 |
| 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 | 1.410664 |
| C1 | C2 | 1.369676 |
| C1 | H7 | 1.082666 |
| C2 | Cl21 | 1.723675 |
| C2 | C3 | 1.408181 |
| C3 | C4 | 1.405097 |
| C3 | N15 | 1.373320 |
| C4 | C8 | 1.418091 |
| C4 | C5 | 1.414780 |
| C5 | C6 | 1.368539 |
| C5 | H9 | 1.083297 |
| C6 | H10 | 1.082485 |
| C8 | C11 | 1.370313 |
| C8 | H13 | 1.085722 |
| C11 | C12 | 1.402574 |
| C11 | H14 | 1.081622 |
| C12 | C17 | 1.492942 |
| C12 | N15 | 1.329199 |
| N15 | H16 | 1.014417 |
| C17 | H18 | 1.091453 |
| C17 | H19 | 1.091410 |
| C17 | H20 | 1.089624 |
| O22 | H24 | 0.960621 |
| O22 | H23 | 0.960620 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -978.04958873 | Eh |
| Nuclear Repulsion | 846.11560975 | Eh |
| Electronic Energy | -1824.16519848 | Eh |
| One Electron Energy | -3000.18093286 | Eh |
| Two Electron Energy | 1176.01573439 | Eh |
| Potential Energy | -1953.22733750 | Eh |
| Kinetic Energy | 975.17774877 | Eh |
| Virial Ratio | 2.00294494 | |
| Dispersion correction | -0.054521864 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.17074 | -14.72649 | 1.44425 |
| y | 7.53682 | -6.29375 | 1.24307 |
| z | 0.00130 | -0.00096 | 0.00033 |
| μ [Debye] | 4.84348 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -978.04958873 | Eh |
| Nuclear Repulsion | 846.11560975 | Eh |
| Zero point vibrational energy | 0.19298002 | Eh |
| Dispersion correction | -0.054521864 | Eh |
Report data
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