GENERAL INFO
| Title: | oxaziclomefone_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/379231 |
| 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 | 1.732044 |
| Cl2 | C18 | 1.732017 |
| O3 | C13 | 1.342338 |
| O3 | C10 | 1.414019 |
| O4 | C11 | 1.222256 |
| N5 | C6 | 1.474355 |
| N5 | C10 | 1.433350 |
| N5 | C11 | 1.365172 |
| C6 | C9 | 1.529394 |
| C6 | C8 | 1.532942 |
| C6 | C7 | 1.527744 |
| C7 | C14 | 1.387673 |
| C7 | C15 | 1.393083 |
| C8 | H28 | 1.091103 |
| C8 | H27 | 1.089664 |
| C8 | H26 | 1.090711 |
| C9 | H31 | 1.090443 |
| C9 | H29 | 1.090851 |
| C9 | H30 | 1.088090 |
| C10 | H32 | 1.083272 |
| C10 | H33 | 1.097058 |
| C11 | C12 | 1.476210 |
| C12 | C13 | 1.353173 |
| C12 | C16 | 1.477303 |
| C13 | C19 | 1.485190 |
| C14 | H34 | 1.080643 |
| C14 | C18 | 1.386416 |
| C15 | H35 | 1.082728 |
| C15 | C17 | 1.381906 |
| C16 | C22 | 1.395932 |
| C16 | C21 | 1.394765 |
| C17 | C20 | 1.386329 |
| C18 | C20 | 1.383003 |
| C19 | H38 | 1.091885 |
| C19 | H37 | 1.092203 |
| C19 | H36 | 1.086096 |
| C20 | H39 | 1.081087 |
| C21 | H40 | 1.083524 |
| C21 | C23 | 1.388043 |
| C22 | C24 | 1.386773 |
| C22 | H41 | 1.081730 |
| C23 | C25 | 1.387377 |
| C23 | H42 | 1.082651 |
| C24 | H43 | 1.082701 |
| C24 | C25 | 1.389001 |
| C25 | H44 | 1.082549 |
Solvation input
| CPCM Dielectric | -0.03125231Eh |
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 | -1899.30278734 | Eh |
| Nuclear Repulsion | 2495.82293980 | Eh |
| Electronic Energy | -4395.12572714 | Eh |
| One Electron Energy | -7565.47788441 | Eh |
| Two Electron Energy | 3170.35215727 | Eh |
| Potential Energy | -3792.96146246 | Eh |
| Kinetic Energy | 1893.65867513 | Eh |
| Virial Ratio | 2.00298053 | |
| Dispersion correction | -0.025440286 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.61452 | 26.44343 | -1.17109 |
| y | 17.75104 | -15.02945 | 2.72160 |
| z | -8.03622 | 8.37299 | 0.33677 |
| μ [Debye] | 7.57948 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1899.30278734 | Eh |
| Final Single Point Energy | -1899.32822763 | |
| CPCM Dielectric | -0.03125231 | Eh |
| Nuclear Repulsion | 2495.8229398 | Eh |
| Dispersion correction | -0.025440286 | Eh |
Report data
This HTML file
