GENERAL INFO
| Title: | oxaziclomefone_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/379234 |
| 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 | 1.732008 |
| Cl2 | C18 | 1.732163 |
| O3 | C13 | 1.346934 |
| O3 | C10 | 1.410215 |
| O4 | C11 | 1.222907 |
| N5 | C6 | 1.477667 |
| N5 | C11 | 1.360646 |
| N5 | C10 | 1.439885 |
| C6 | C8 | 1.529847 |
| C6 | C9 | 1.532398 |
| C6 | C7 | 1.528817 |
| C7 | C15 | 1.388174 |
| C7 | C14 | 1.392609 |
| C8 | H28 | 1.090190 |
| C8 | H26 | 1.090296 |
| C8 | H27 | 1.088019 |
| C9 | H31 | 1.089679 |
| C9 | H30 | 1.090791 |
| C9 | H29 | 1.091106 |
| C10 | H32 | 1.083256 |
| C10 | H33 | 1.097863 |
| C11 | C12 | 1.478841 |
| C12 | C13 | 1.349741 |
| C12 | C16 | 1.477290 |
| C13 | C19 | 1.485365 |
| C14 | C18 | 1.382150 |
| C14 | H34 | 1.082767 |
| C15 | H35 | 1.080473 |
| C15 | C17 | 1.386306 |
| C16 | C21 | 1.395642 |
| C16 | C22 | 1.393586 |
| C17 | C20 | 1.382849 |
| C18 | C20 | 1.386220 |
| C19 | H36 | 1.090905 |
| C19 | H38 | 1.086215 |
| C19 | H37 | 1.092661 |
| C20 | H39 | 1.080998 |
| C21 | H40 | 1.083393 |
| C21 | C23 | 1.386037 |
| C22 | H41 | 1.083213 |
| C22 | C24 | 1.388632 |
| C23 | C25 | 1.389306 |
| C23 | H42 | 1.082626 |
| C24 | C25 | 1.387158 |
| C24 | H43 | 1.082644 |
| C25 | H44 | 1.082566 |
Solvation input
| CPCM Dielectric | -0.03390471Eh |
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 | -1899.30163761 | Eh |
| Nuclear Repulsion | 2485.65533145 | Eh |
| Electronic Energy | -4384.95696906 | Eh |
| One Electron Energy | -7545.10052466 | Eh |
| Two Electron Energy | 3160.14355560 | Eh |
| Potential Energy | -3792.95109234 | Eh |
| Kinetic Energy | 1893.64945473 | Eh |
| Virial Ratio | 2.00298481 | |
| Dispersion correction | -0.025126163 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.77149 | 27.92109 | -0.85040 |
| y | 19.30299 | -16.89326 | 2.40973 |
| z | -2.01723 | 0.61865 | -1.39857 |
| μ [Debye] | 7.40444 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1899.30163761 | Eh |
| Final Single Point Energy | -1899.32676378 | |
| CPCM Dielectric | -0.03390471 | Eh |
| Nuclear Repulsion | 2485.65533145 | Eh |
| Dispersion correction | -0.025126163 | Eh |
Report data
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