GENERAL INFO
| Title: | 2-ethylquinoline_H2O_0_ACN_2_b_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280451 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C15H18N3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( wB97X-D3BJ Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.414153 |
| C1 | C2 | 1.368919 |
| C1 | H17 | 1.083203 |
| C2 | C3 | 1.407234 |
| C2 | H7 | 1.082898 |
| C3 | C4 | 1.405213 |
| C3 | N15 | 1.369968 |
| C4 | C5 | 1.416261 |
| C4 | C8 | 1.413478 |
| C5 | C6 | 1.366161 |
| C5 | H9 | 1.083593 |
| C6 | H10 | 1.082648 |
| C8 | C11 | 1.368128 |
| C8 | H13 | 1.084522 |
| C11 | C12 | 1.403265 |
| C11 | H14 | 1.079360 |
| C12 | C18 | 1.501134 |
| C12 | N15 | 1.325109 |
| N15 | H16 | 1.026857 |
| C18 | C21 | 1.524188 |
| C18 | H20 | 1.095054 |
| C18 | H19 | 1.093071 |
| C21 | H24 | 1.091588 |
| C21 | H23 | 1.091066 |
| C21 | H22 | 1.089741 |
| N25 | C26 | 1.148327 |
| C26 | C27 | 1.460743 |
| C27 | H30 | 1.089818 |
| C27 | H29 | 1.089807 |
| C27 | H28 | 1.089789 |
| N31 | C32 | 1.146785 |
| C32 | C33 | 1.458723 |
| C33 | H35 | 1.089865 |
| C33 | H34 | 1.089852 |
| C33 | H36 | 1.089848 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -747.00409210 | Eh |
| Nuclear Repulsion | 1218.60326610 | Eh |
| Electronic Energy | -1965.60735820 | Eh |
| One Electron Energy | -3411.50911820 | Eh |
| Two Electron Energy | 1445.90176001 | Eh |
| Potential Energy | -1490.81470983 | Eh |
| Kinetic Energy | 743.81061773 | Eh |
| Virial Ratio | 2.00429340 | |
| Dispersion correction | -0.069838110 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.32519 | 9.80026 | -0.52493 |
| y | -4.23870 | 3.13332 | -1.10538 |
| z | 4.83112 | -4.18187 | 0.64926 |
| μ [Debye] | 3.52105 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -747.0040921 | Eh |
| Final Single Point Energy | -747.11352412 | |
| Nuclear Repulsion | 1218.6032661 | Eh |
| Zero point vibrational energy | 0.3009879 | Eh |
| Dispersion correction | -0.069838110 | Eh |
| Total enthalpy | -746.75721925 | Eh |
| Final Gibbs free energy | -746.81900451 | Eh |
Report data
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