GENERAL INFO
| Title: | oxaziclomefone_CONF11_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/379237 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H19Cl2NO2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C17 | 1.731060 |
| Cl2 | C18 | 1.731428 |
| O3 | C13 | 1.340918 |
| O3 | C10 | 1.413212 |
| O4 | C11 | 1.220924 |
| N5 | C6 | 1.476188 |
| N5 | C10 | 1.436845 |
| N5 | C11 | 1.368885 |
| C6 | C7 | 1.531234 |
| C6 | C8 | 1.536092 |
| C6 | C9 | 1.527421 |
| C7 | C15 | 1.387826 |
| C7 | C14 | 1.394570 |
| C8 | H27 | 1.090165 |
| C8 | H28 | 1.090621 |
| C8 | H26 | 1.085853 |
| C9 | H29 | 1.089898 |
| C9 | H31 | 1.090322 |
| C9 | H30 | 1.091480 |
| C10 | H32 | 1.097258 |
| C10 | H33 | 1.085819 |
| C11 | C12 | 1.480151 |
| C12 | C16 | 1.477994 |
| C12 | C13 | 1.354503 |
| C13 | C19 | 1.485998 |
| C14 | C18 | 1.381705 |
| C14 | H34 | 1.082234 |
| C15 | C17 | 1.387423 |
| C15 | H35 | 1.080586 |
| C16 | C21 | 1.396027 |
| C16 | C22 | 1.394822 |
| C17 | C20 | 1.382071 |
| C18 | C20 | 1.387286 |
| C19 | H38 | 1.086075 |
| C19 | H37 | 1.092161 |
| C19 | H36 | 1.091938 |
| C20 | H39 | 1.081179 |
| C21 | H40 | 1.081990 |
| C21 | C23 | 1.386972 |
| C22 | H41 | 1.083494 |
| C22 | C24 | 1.388235 |
| C23 | H42 | 1.082782 |
| C23 | C25 | 1.389146 |
| C24 | C25 | 1.387250 |
| C24 | H43 | 1.082616 |
| C25 | H44 | 1.082597 |
Solvation input
| CPCM Dielectric | -0.02790883Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1899.30003972 | Eh |
| Nuclear Repulsion | 2448.26384796 | Eh |
| Electronic Energy | -4347.56388768 | Eh |
| One Electron Energy | -7469.20334123 | Eh |
| Two Electron Energy | 3121.63945355 | Eh |
| Potential Energy | -3792.93585604 | Eh |
| Kinetic Energy | 1893.63581632 | Eh |
| Virial Ratio | 2.00299119 | |
| Dispersion correction | -0.025201585 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.16242 | 34.10463 | -0.05779 |
| y | -6.62887 | 7.96929 | 1.34042 |
| z | 6.35449 | -6.85445 | -0.49996 |
| μ [Debye] | 3.63933 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1899.30003972 | Eh |
| Final Single Point Energy | -1899.3252413 | |
| CPCM Dielectric | -0.02790883 | Eh |
| Nuclear Repulsion | 2448.26384796 | Eh |
| Dispersion correction | -0.025201585 | Eh |
Report data
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