GENERAL INFO
| Title: | 8-chloro-2-methylquinoline_H2O_0_ACN_0_a_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280407 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C10H9ClN |
| Calculation type: | Geometry optimization Minimum |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.410758 |
| C1 | C2 | 1.369591 |
| C1 | H7 | 1.082622 |
| C2 | Cl21 | 1.722100 |
| C2 | C3 | 1.408745 |
| C3 | C4 | 1.405239 |
| C3 | N15 | 1.373390 |
| C4 | C8 | 1.417426 |
| C4 | C5 | 1.414003 |
| C5 | C6 | 1.367938 |
| C5 | H9 | 1.082991 |
| C6 | H10 | 1.082414 |
| C8 | C11 | 1.368517 |
| C8 | H13 | 1.084369 |
| C11 | C12 | 1.404364 |
| C11 | H14 | 1.081535 |
| C12 | C17 | 1.492300 |
| C12 | N15 | 1.328283 |
| N15 | H16 | 1.014907 |
| C17 | H19 | 1.091553 |
| C17 | H18 | 1.091551 |
| C17 | H20 | 1.089545 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -901.55936844 | Eh |
| Nuclear Repulsion | 739.28095508 | Eh |
| Electronic Energy | -1640.84032352 | Eh |
| One Electron Energy | -2682.13780133 | Eh |
| Two Electron Energy | 1041.29747781 | Eh |
| Potential Energy | -1800.22567676 | Eh |
| Kinetic Energy | 898.66630831 | Eh |
| Virial Ratio | 2.00321928 | |
| Dispersion correction | -0.052330478 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.10762 | -9.44943 | 1.65819 |
| y | 6.58836 | -5.96641 | 0.62195 |
| z | 0.00006 | -0.00005 | 0.00001 |
| μ [Debye] | 4.50152 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -901.55936844 | Eh |
| Nuclear Repulsion | 739.28095508 | Eh |
| Zero point vibrational energy | 0.16914949 | Eh |
| Dispersion correction | -0.052330478 | Eh |
Report data
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