GENERAL INFO
| Title: | Cyfluthrin_beta_CONF264_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455535 |
| 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 | 1.719479 |
| Cl2 | C15 | 1.720565 |
| F3 | C23 | 1.334854 |
| O4 | C14 | 1.345101 |
| O4 | C16 | 1.421302 |
| O5 | C14 | 1.203627 |
| O6 | C24 | 1.371256 |
| O6 | C21 | 1.361345 |
| N7 | C18 | 1.148264 |
| C8 | C9 | 1.490894 |
| C8 | C10 | 1.525154 |
| C8 | C12 | 1.508310 |
| C8 | C11 | 1.508120 |
| C9 | H30 | 1.087503 |
| C9 | C13 | 1.479842 |
| C9 | C10 | 1.507421 |
| C10 | C14 | 1.470677 |
| C10 | H31 | 1.084276 |
| C11 | H34 | 1.088268 |
| C11 | H32 | 1.091743 |
| C11 | H33 | 1.091615 |
| C12 | H36 | 1.091878 |
| C12 | H37 | 1.091392 |
| C12 | H35 | 1.090538 |
| C13 | H38 | 1.084210 |
| C13 | C15 | 1.325097 |
| C16 | C17 | 1.510089 |
| C16 | C18 | 1.464729 |
| C16 | H39 | 1.094883 |
| C17 | C19 | 1.391499 |
| C17 | C20 | 1.385066 |
| C19 | C21 | 1.381654 |
| C19 | H40 | 1.083804 |
| C20 | C22 | 1.387583 |
| C20 | H41 | 1.082179 |
| C21 | C23 | 1.391358 |
| C22 | C23 | 1.376515 |
| C22 | H42 | 1.082032 |
| C24 | C25 | 1.389133 |
| C24 | C26 | 1.387686 |
| C25 | C27 | 1.385547 |
| C25 | H43 | 1.082893 |
| C26 | C28 | 1.389435 |
| C26 | H44 | 1.082894 |
| C27 | C29 | 1.389335 |
| C27 | H45 | 1.082432 |
| C28 | C29 | 1.386589 |
| C28 | H46 | 1.082354 |
| C29 | H47 | 1.081916 |
Solvation input
| CPCM Dielectric | -0.03170558Eh |
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 | -2149.93726258 | Eh |
| Nuclear Repulsion | 2921.22720919 | Eh |
| Electronic Energy | -5071.16447177 | Eh |
| One Electron Energy | -8755.92949618 | Eh |
| Two Electron Energy | 3684.76502441 | Eh |
| Potential Energy | -4293.41491409 | Eh |
| Kinetic Energy | 2143.47765151 | Eh |
| Virial Ratio | 2.00301361 | |
| Dispersion correction | -0.025138097 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.21577 | -0.44737 | -0.66314 |
| y | -29.75190 | 29.59744 | -0.15446 |
| z | -14.36292 | 12.95099 | -1.41192 |
| μ [Debye] | 3.98434 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93726258 | Eh |
| Final Single Point Energy | -2149.96240068 | |
| CPCM Dielectric | -0.03170558 | Eh |
| Nuclear Repulsion | 2921.22720919 | Eh |
| Dispersion correction | -0.025138097 | Eh |
Report data
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