GENERAL INFO
| Title: | Cyfluthrin_beta_CONF280_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455538 |
| 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 | 1.719300 |
| Cl2 | C15 | 1.720278 |
| F3 | C23 | 1.335269 |
| O4 | C14 | 1.345351 |
| O4 | C16 | 1.420241 |
| O5 | C14 | 1.204041 |
| O6 | C21 | 1.360610 |
| O6 | C24 | 1.371830 |
| N7 | C18 | 1.148413 |
| C8 | C9 | 1.489859 |
| C8 | C10 | 1.524905 |
| C8 | C11 | 1.508212 |
| C8 | C12 | 1.508763 |
| C9 | H30 | 1.087443 |
| C9 | C10 | 1.510334 |
| C9 | C13 | 1.479885 |
| C10 | C14 | 1.470417 |
| C10 | H31 | 1.084230 |
| C11 | H34 | 1.091716 |
| C11 | H32 | 1.091678 |
| C11 | H33 | 1.088232 |
| C12 | H35 | 1.091343 |
| C12 | H36 | 1.090616 |
| C12 | H37 | 1.091826 |
| C13 | H38 | 1.084150 |
| C13 | C15 | 1.325288 |
| C16 | C18 | 1.464967 |
| C16 | H39 | 1.095150 |
| C16 | C17 | 1.509132 |
| C17 | C19 | 1.391707 |
| C17 | C20 | 1.385246 |
| C19 | C21 | 1.381685 |
| C19 | H40 | 1.084156 |
| C20 | C22 | 1.387810 |
| C20 | H41 | 1.082441 |
| C21 | C23 | 1.392148 |
| C22 | H42 | 1.082267 |
| C22 | C23 | 1.376243 |
| C24 | C26 | 1.388593 |
| C24 | C25 | 1.388155 |
| C25 | C27 | 1.388938 |
| C25 | H43 | 1.083268 |
| C26 | C28 | 1.386432 |
| C26 | H44 | 1.083343 |
| C27 | C29 | 1.387323 |
| C27 | H45 | 1.082744 |
| C28 | H46 | 1.082661 |
| C28 | C29 | 1.389650 |
| C29 | H47 | 1.082184 |
Solvation input
| CPCM Dielectric | -0.03165326Eh |
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 | -2149.93751009 | Eh |
| Nuclear Repulsion | 2904.35896391 | Eh |
| Electronic Energy | -5054.29647399 | Eh |
| One Electron Energy | -8722.24512842 | Eh |
| Two Electron Energy | 3667.94865443 | Eh |
| Potential Energy | -4293.40366032 | Eh |
| Kinetic Energy | 2143.46615023 | Eh |
| Virial Ratio | 2.00301911 | |
| Dispersion correction | -0.024678807 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.42513 | -0.15993 | -0.58506 |
| y | -26.98028 | 27.04710 | 0.06681 |
| z | -18.44263 | 16.87273 | -1.56990 |
| μ [Debye] | 4.26185 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93751009 | Eh |
| Final Single Point Energy | -2149.96218889 | |
| CPCM Dielectric | -0.03165326 | Eh |
| Nuclear Repulsion | 2904.35896391 | Eh |
| Dispersion correction | -0.024678807 | Eh |
Report data
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