GENERAL INFO
| Title: | Cyfluthrin_beta_CONF18_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455514 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H18Cl2FNO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.720306 |
| Cl2 | C15 | 1.723711 |
| F3 | C23 | 1.336424 |
| O4 | C16 | 1.418809 |
| O4 | C14 | 1.340961 |
| O5 | C14 | 1.203815 |
| O6 | C21 | 1.353131 |
| O6 | C24 | 1.376957 |
| N7 | C18 | 1.148218 |
| C8 | C9 | 1.503340 |
| C8 | C11 | 1.508774 |
| C8 | C10 | 1.515534 |
| C8 | C12 | 1.508720 |
| C9 | C10 | 1.515200 |
| C9 | H30 | 1.083493 |
| C9 | C13 | 1.469669 |
| C10 | H31 | 1.084656 |
| C10 | C14 | 1.475015 |
| C11 | H33 | 1.091731 |
| C11 | H32 | 1.087732 |
| C11 | H34 | 1.091238 |
| C12 | H37 | 1.091615 |
| C12 | H35 | 1.091269 |
| C12 | H36 | 1.089336 |
| C13 | C15 | 1.326997 |
| C13 | H38 | 1.083493 |
| C16 | H39 | 1.094866 |
| C16 | C18 | 1.464926 |
| C16 | C17 | 1.510701 |
| C17 | C19 | 1.391707 |
| C17 | C20 | 1.383661 |
| C19 | H40 | 1.083314 |
| C19 | C21 | 1.384238 |
| C20 | H41 | 1.082158 |
| C20 | C22 | 1.388730 |
| C21 | C23 | 1.393607 |
| C22 | H42 | 1.082337 |
| C22 | C23 | 1.374851 |
| C24 | C26 | 1.385305 |
| C24 | C25 | 1.387037 |
| C25 | H43 | 1.083432 |
| C25 | C27 | 1.387172 |
| C26 | H44 | 1.082863 |
| C26 | C28 | 1.388439 |
| C27 | H45 | 1.082432 |
| C27 | C29 | 1.389127 |
| C28 | C29 | 1.387873 |
| C28 | H46 | 1.082547 |
| C29 | H47 | 1.081826 |
Solvation input
| CPCM Dielectric | -0.03311517Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2149.93643337 | Eh |
| Nuclear Repulsion | 3086.66871980 | Eh |
| Electronic Energy | -5236.60515318 | Eh |
| One Electron Energy | -9086.50331338 | Eh |
| Two Electron Energy | 3849.89816020 | Eh |
| Potential Energy | -4293.41227458 | Eh |
| Kinetic Energy | 2143.47584121 | Eh |
| Virial Ratio | 2.00301407 | |
| Dispersion correction | -0.027871825 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.17983 | -1.04060 | -0.86077 |
| y | 20.83475 | -19.47654 | 1.35821 |
| z | 0.31499 | -1.08673 | -0.77175 |
| μ [Debye] | 4.53356 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93643337 | Eh |
| Final Single Point Energy | -2149.9643052 | |
| CPCM Dielectric | -0.03311517 | Eh |
| Nuclear Repulsion | 3086.6687198 | Eh |
| Dispersion correction | -0.027871825 | Eh |
Report data
This HTML file
