GENERAL INFO
| Title: | 2-ethylquinoline_H2O_0_ACN_0_a_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280453 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C11H12N |
| Calculation type: | Geometry optimization Minimum |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.413947 |
| C1 | C2 | 1.370216 |
| C1 | H17 | 1.083107 |
| C2 | C3 | 1.404447 |
| C2 | H7 | 1.084035 |
| C3 | C4 | 1.407425 |
| C3 | N15 | 1.374752 |
| C4 | C5 | 1.416930 |
| C4 | C8 | 1.411678 |
| C5 | C6 | 1.366084 |
| C5 | H9 | 1.083386 |
| C6 | H10 | 1.082436 |
| C8 | C11 | 1.373415 |
| C8 | H13 | 1.084578 |
| C11 | C12 | 1.398616 |
| C11 | H14 | 1.079442 |
| C12 | C18 | 1.503259 |
| C12 | N15 | 1.334191 |
| N15 | H16 | 1.012585 |
| C18 | C21 | 1.524080 |
| C18 | H20 | 1.095265 |
| C18 | H19 | 1.095264 |
| C21 | H24 | 1.091120 |
| C21 | H23 | 1.091120 |
| C21 | H22 | 1.089277 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -481.29946087 | Eh |
| Nuclear Repulsion | 648.17484067 | Eh |
| Electronic Energy | -1129.47430154 | Eh |
| One Electron Energy | -1918.93270325 | Eh |
| Two Electron Energy | 789.45840171 | Eh |
| Potential Energy | -960.23348975 | Eh |
| Kinetic Energy | 478.93402888 | Eh |
| Virial Ratio | 2.00493895 | |
| Dispersion correction | -0.052155323 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.81976 | 9.28928 | -0.53048 |
| y | -0.65748 | 0.22071 | -0.43677 |
| z | -0.00007 | 0.00007 | -0.00000 |
| μ [Debye] | 1.74659 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -481.29946087 | Eh |
| Nuclear Repulsion | 648.17484067 | Eh |
| Zero point vibrational energy | 0.20780872 | Eh |
| Dispersion correction | -0.052155323 | Eh |
Report data
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