GENERAL INFO
| Title: | oxaziclomefone_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/379228 |
| 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 | 1.732261 |
| Cl2 | C18 | 1.732323 |
| O3 | C10 | 1.412354 |
| O3 | C13 | 1.343880 |
| O4 | C11 | 1.222063 |
| N5 | C6 | 1.474573 |
| N5 | C10 | 1.435534 |
| N5 | C11 | 1.364092 |
| C6 | C8 | 1.529441 |
| C6 | C9 | 1.533352 |
| C6 | C7 | 1.527494 |
| C7 | C15 | 1.387772 |
| C7 | C14 | 1.392573 |
| C8 | H28 | 1.090447 |
| C8 | H26 | 1.091023 |
| C8 | H27 | 1.088422 |
| C9 | H30 | 1.089658 |
| C9 | H29 | 1.090693 |
| C9 | H31 | 1.091023 |
| C10 | H33 | 1.083526 |
| C10 | H32 | 1.097281 |
| C11 | C12 | 1.478111 |
| C12 | C13 | 1.351856 |
| C12 | C16 | 1.478146 |
| C13 | C19 | 1.485622 |
| C14 | C18 | 1.382058 |
| C14 | H34 | 1.082694 |
| C15 | H35 | 1.080479 |
| C15 | C17 | 1.386157 |
| C16 | C21 | 1.393783 |
| C16 | C22 | 1.395142 |
| C17 | C20 | 1.382850 |
| C18 | C20 | 1.386528 |
| C19 | H38 | 1.086285 |
| C19 | H36 | 1.092649 |
| C19 | H37 | 1.090739 |
| C20 | H39 | 1.080970 |
| C21 | H40 | 1.083196 |
| C21 | C23 | 1.388519 |
| C22 | C24 | 1.386711 |
| C22 | H41 | 1.083327 |
| C23 | C25 | 1.387389 |
| C23 | H42 | 1.082634 |
| C24 | C25 | 1.389150 |
| C24 | H43 | 1.082572 |
| C25 | H44 | 1.082547 |
Solvation input
| CPCM Dielectric | -0.03340434Eh |
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 | -1899.30229317 | Eh |
| Nuclear Repulsion | 2491.82941572 | Eh |
| Electronic Energy | -4391.13170888 | Eh |
| One Electron Energy | -7557.67845072 | Eh |
| Two Electron Energy | 3166.54674183 | Eh |
| Potential Energy | -3792.95739575 | Eh |
| Kinetic Energy | 1893.65510258 | Eh |
| Virial Ratio | 2.00298216 | |
| Dispersion correction | -0.025133964 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.18541 | 27.14021 | -1.04519 |
| y | 18.84443 | -16.24138 | 2.60305 |
| z | -2.46423 | 1.36094 | -1.10329 |
| μ [Debye] | 7.66156 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1899.30229317 | Eh |
| Final Single Point Energy | -1899.32742713 | |
| CPCM Dielectric | -0.03340434 | Eh |
| Nuclear Repulsion | 2491.82941572 | Eh |
| Dispersion correction | -0.025133964 | Eh |
Report data
This HTML file
