GENERAL INFO
| Title: | Cyfluthrin_beta_CONF252_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455533 |
| 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 | 1.720107 |
| Cl2 | C15 | 1.719715 |
| F3 | C23 | 1.335257 |
| O4 | C16 | 1.419523 |
| O4 | C14 | 1.346923 |
| O5 | C14 | 1.203872 |
| O6 | C21 | 1.361364 |
| O6 | C24 | 1.369994 |
| N7 | C18 | 1.148584 |
| C8 | C11 | 1.507859 |
| C8 | C10 | 1.522869 |
| C8 | C12 | 1.508889 |
| C8 | C9 | 1.486288 |
| C9 | C13 | 1.478703 |
| C9 | H30 | 1.087415 |
| C9 | C10 | 1.516994 |
| C10 | H31 | 1.083957 |
| C10 | C14 | 1.468049 |
| C11 | H32 | 1.087861 |
| C11 | H33 | 1.091279 |
| C11 | H34 | 1.091726 |
| C12 | H36 | 1.091690 |
| C12 | H35 | 1.090508 |
| C12 | H37 | 1.091269 |
| C13 | C15 | 1.325625 |
| C13 | H38 | 1.083751 |
| C16 | C18 | 1.466837 |
| C16 | H39 | 1.093162 |
| C16 | C17 | 1.512753 |
| C17 | C20 | 1.390668 |
| C17 | C19 | 1.387741 |
| C19 | H40 | 1.083337 |
| C19 | C21 | 1.384259 |
| C20 | C22 | 1.385459 |
| C20 | H41 | 1.082293 |
| C21 | C23 | 1.387331 |
| C22 | C23 | 1.378414 |
| C22 | H42 | 1.082234 |
| C24 | C25 | 1.387814 |
| C24 | C26 | 1.389263 |
| C25 | H43 | 1.083106 |
| C25 | C27 | 1.389625 |
| C26 | H44 | 1.082912 |
| C26 | C28 | 1.385219 |
| C27 | C29 | 1.386447 |
| C27 | H45 | 1.082367 |
| C28 | H46 | 1.082431 |
| C28 | C29 | 1.389377 |
| C29 | H47 | 1.081850 |
Solvation input
| CPCM Dielectric | -0.03305717Eh |
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 | -2149.93525698 | Eh |
| Nuclear Repulsion | 3055.92324014 | Eh |
| Electronic Energy | -5205.85849711 | Eh |
| One Electron Energy | -9025.85140003 | Eh |
| Two Electron Energy | 3819.99290291 | Eh |
| Potential Energy | -4293.41906749 | Eh |
| Kinetic Energy | 2143.48381051 | Eh |
| Virial Ratio | 2.00300979 | |
| Dispersion correction | -0.026807418 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.17919 | 4.77214 | -1.40705 |
| y | 10.93428 | -9.20221 | 1.73207 |
| z | 22.29674 | -23.97409 | -1.67735 |
| μ [Debye] | 7.09584 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93525698 | Eh |
| Final Single Point Energy | -2149.9620644 | |
| CPCM Dielectric | -0.03305717 | Eh |
| Nuclear Repulsion | 3055.92324014 | Eh |
| Dispersion correction | -0.026807418 | Eh |
Report data
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