GENERAL INFO
| Title: | 2-ethylquinoline_H2O_1_IPA_1_a_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280435 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C14H22NO2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3BJ Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.414823 |
| C1 | C2 | 1.368958 |
| C1 | H17 | 1.083188 |
| C2 | C3 | 1.407680 |
| C2 | H7 | 1.083117 |
| C3 | C4 | 1.406938 |
| C3 | N15 | 1.371019 |
| C4 | C5 | 1.417043 |
| C4 | C8 | 1.412566 |
| C5 | C6 | 1.365785 |
| C5 | H9 | 1.083515 |
| C6 | H10 | 1.082584 |
| C8 | C11 | 1.370990 |
| C8 | H13 | 1.084568 |
| C11 | C12 | 1.402973 |
| C11 | H14 | 1.079526 |
| C12 | C18 | 1.503981 |
| C12 | N15 | 1.328641 |
| N15 | H16 | 1.036941 |
| C18 | C21 | 1.523391 |
| C18 | H20 | 1.094612 |
| C18 | H19 | 1.093985 |
| C21 | H24 | 1.091390 |
| C21 | H23 | 1.091362 |
| C21 | H22 | 1.089891 |
| C25 | C29 | 1.519231 |
| C25 | H28 | 1.092773 |
| C25 | H27 | 1.092689 |
| C25 | H26 | 1.091374 |
| C29 | C31 | 1.516000 |
| C29 | O35 | 1.449147 |
| C29 | H30 | 1.094827 |
| C31 | H33 | 1.093054 |
| C31 | H32 | 1.090918 |
| C31 | H34 | 1.090508 |
| O35 | H36 | 0.960598 |
| O37 | H39 | 0.980270 |
| O37 | H38 | 0.958377 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -752.32947955 | Eh |
| Nuclear Repulsion | 1164.10328746 | Eh |
| Electronic Energy | -1916.43276701 | Eh |
| One Electron Energy | -3312.64822638 | Eh |
| Two Electron Energy | 1396.21545937 | Eh |
| Potential Energy | -1501.25880980 | Eh |
| Kinetic Energy | 748.92933025 | Eh |
| Virial Ratio | 2.00454001 | |
| Dispersion correction | -0.072341508 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.85688 | 16.87259 | 0.01571 |
| y | -20.59691 | 20.69721 | 0.10030 |
| z | 5.85897 | -5.83240 | 0.02657 |
| μ [Debye] | 0.26675 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -752.32947955 | Eh |
| Final Single Point Energy | -752.40147214 | |
| Nuclear Repulsion | 1164.10328746 | Eh |
| Zero point vibrational energy | 0.34303016 | Eh |
| Dispersion correction | -0.072341508 | Eh |
| Total enthalpy | -752.03616526 | Eh |
| Final Gibbs free energy | -752.10607286 | Eh |
Report data
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