GENERAL INFO
| Title: | Cyfluthrin_beta_CONF19_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455521 |
| 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 | 1.719568 |
| Cl2 | C15 | 1.722850 |
| F3 | C23 | 1.337350 |
| O4 | C16 | 1.419258 |
| O4 | C14 | 1.340660 |
| O5 | C14 | 1.203886 |
| O6 | C21 | 1.352579 |
| O6 | C24 | 1.378070 |
| N7 | C18 | 1.148293 |
| C8 | C11 | 1.508464 |
| C8 | C9 | 1.503795 |
| C8 | C10 | 1.516698 |
| C8 | C12 | 1.509480 |
| C9 | H30 | 1.083850 |
| C9 | C10 | 1.513456 |
| C9 | C13 | 1.470411 |
| C10 | H31 | 1.084782 |
| C10 | C14 | 1.474955 |
| C11 | H34 | 1.087896 |
| C11 | H32 | 1.091699 |
| C11 | H33 | 1.091542 |
| C12 | H36 | 1.091720 |
| C12 | H37 | 1.091290 |
| C12 | H35 | 1.089425 |
| C13 | C15 | 1.326561 |
| C13 | H38 | 1.083704 |
| C16 | C17 | 1.511272 |
| C16 | C18 | 1.464766 |
| C16 | H39 | 1.095025 |
| C17 | C19 | 1.392084 |
| C17 | C20 | 1.383256 |
| C19 | H40 | 1.082827 |
| C19 | C21 | 1.384407 |
| C20 | H41 | 1.082306 |
| C20 | C22 | 1.389696 |
| C21 | C23 | 1.393851 |
| C22 | H42 | 1.082269 |
| C22 | C23 | 1.374475 |
| C24 | C25 | 1.386200 |
| C24 | C26 | 1.385438 |
| C25 | H43 | 1.083259 |
| C25 | C27 | 1.388007 |
| C26 | H44 | 1.083282 |
| C26 | C28 | 1.388253 |
| C27 | H45 | 1.082564 |
| C27 | C29 | 1.388856 |
| C28 | C29 | 1.388590 |
| C28 | H46 | 1.082418 |
| C29 | H47 | 1.081878 |
Solvation input
| CPCM Dielectric | -0.03315041Eh |
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 | -2149.93663560 | Eh |
| Nuclear Repulsion | 3103.21266204 | Eh |
| Electronic Energy | -5253.14929764 | Eh |
| One Electron Energy | -9119.43981437 | Eh |
| Two Electron Energy | 3866.29051673 | Eh |
| Potential Energy | -4293.40618949 | Eh |
| Kinetic Energy | 2143.46955390 | Eh |
| Virial Ratio | 2.00301711 | |
| Dispersion correction | -0.028998674 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.05439 | -0.07841 | -1.13280 |
| y | 20.18179 | -18.97884 | 1.20295 |
| z | -6.16806 | 5.02605 | -1.14201 |
| μ [Debye] | 5.10548 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.9366356 | Eh |
| Final Single Point Energy | -2149.96563427 | |
| CPCM Dielectric | -0.03315041 | Eh |
| Nuclear Repulsion | 3103.21266204 | Eh |
| Dispersion correction | -0.028998674 | Eh |
Report data
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