GENERAL INFO
| Title: | Cyfluthrin_beta_CONF134_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455493 |
| 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 | 1.721135 |
| Cl2 | C15 | 1.722773 |
| F3 | C23 | 1.335660 |
| O4 | C16 | 1.425839 |
| O4 | C14 | 1.342864 |
| O5 | C14 | 1.203880 |
| O6 | C24 | 1.372844 |
| O6 | C21 | 1.354286 |
| N7 | C18 | 1.148332 |
| C8 | C9 | 1.500947 |
| C8 | C11 | 1.508939 |
| C8 | C12 | 1.509240 |
| C8 | C10 | 1.517812 |
| C9 | C13 | 1.468101 |
| C9 | C10 | 1.517029 |
| C9 | H30 | 1.084075 |
| C10 | H31 | 1.084089 |
| C10 | C14 | 1.472457 |
| C11 | H34 | 1.091718 |
| C11 | H32 | 1.091430 |
| C11 | H33 | 1.087349 |
| C12 | H35 | 1.089364 |
| C12 | H37 | 1.091427 |
| C12 | H36 | 1.091647 |
| C13 | H38 | 1.083561 |
| C13 | C15 | 1.327135 |
| C16 | H39 | 1.094162 |
| C16 | C18 | 1.464387 |
| C16 | C17 | 1.508182 |
| C17 | C20 | 1.388820 |
| C17 | C19 | 1.389487 |
| C19 | H40 | 1.082730 |
| C19 | C21 | 1.386717 |
| C20 | H41 | 1.082817 |
| C20 | C22 | 1.385281 |
| C21 | C23 | 1.390250 |
| C22 | H42 | 1.082171 |
| C22 | C23 | 1.377378 |
| C24 | C25 | 1.385799 |
| C24 | C26 | 1.388385 |
| C25 | H43 | 1.082806 |
| C25 | C27 | 1.388105 |
| C26 | H44 | 1.083122 |
| C26 | C28 | 1.387227 |
| C27 | H45 | 1.082341 |
| C27 | C29 | 1.387613 |
| C28 | H46 | 1.082331 |
| C28 | C29 | 1.389039 |
| C29 | H47 | 1.082039 |
Solvation input
| CPCM Dielectric | -0.03139349Eh |
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 | -2149.93939026 | Eh |
| Nuclear Repulsion | 2874.33929658 | Eh |
| Electronic Energy | -5024.27868684 | Eh |
| One Electron Energy | -8661.82834010 | Eh |
| Two Electron Energy | 3637.54965326 | Eh |
| Potential Energy | -4293.40999774 | Eh |
| Kinetic Energy | 2143.47060748 | Eh |
| Virial Ratio | 2.00301790 | |
| Dispersion correction | -0.023381741 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.19443 | -13.49742 | -0.30299 |
| y | -15.28513 | 15.03257 | -0.25256 |
| z | 6.61178 | -5.61867 | 0.99311 |
| μ [Debye] | 2.71611 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93939026 | Eh |
| Final Single Point Energy | -2149.962772 | |
| CPCM Dielectric | -0.03139349 | Eh |
| Nuclear Repulsion | 2874.33929658 | Eh |
| Dispersion correction | -0.023381741 | Eh |
Report data
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