GENERAL INFO
| Title: | Cyfluthrin_beta_CONF201_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455525 |
| 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 | 1.721167 |
| Cl2 | C15 | 1.722825 |
| F3 | C23 | 1.334963 |
| O4 | C16 | 1.426770 |
| O4 | C14 | 1.345158 |
| O5 | C14 | 1.203451 |
| O6 | C24 | 1.371037 |
| O6 | C21 | 1.359655 |
| N7 | C18 | 1.148239 |
| C8 | C12 | 1.508699 |
| C8 | C11 | 1.508832 |
| C8 | C10 | 1.518019 |
| C8 | C9 | 1.502656 |
| C9 | H30 | 1.084104 |
| C9 | C10 | 1.513665 |
| C9 | C13 | 1.468250 |
| C10 | H31 | 1.084380 |
| C10 | C14 | 1.472721 |
| C11 | H34 | 1.091957 |
| C11 | H33 | 1.087905 |
| C11 | H32 | 1.091250 |
| C12 | H35 | 1.089230 |
| C12 | H36 | 1.091547 |
| C12 | H37 | 1.091334 |
| C13 | C15 | 1.326855 |
| C13 | H38 | 1.083532 |
| C16 | C18 | 1.463713 |
| C16 | C17 | 1.508107 |
| C16 | H39 | 1.093510 |
| C17 | C19 | 1.392096 |
| C17 | C20 | 1.388176 |
| C19 | H40 | 1.083166 |
| C19 | C21 | 1.382893 |
| C20 | H41 | 1.082746 |
| C20 | C22 | 1.386894 |
| C21 | C23 | 1.391142 |
| C22 | H42 | 1.082202 |
| C22 | C23 | 1.376784 |
| C24 | C26 | 1.387765 |
| C24 | C25 | 1.388716 |
| C25 | H43 | 1.082964 |
| C25 | C27 | 1.385555 |
| C26 | H44 | 1.083123 |
| C26 | C28 | 1.389010 |
| C27 | C29 | 1.389040 |
| C27 | H45 | 1.082475 |
| C28 | C29 | 1.386718 |
| C28 | H46 | 1.082376 |
| C29 | H47 | 1.081957 |
Solvation input
| CPCM Dielectric | -0.03097357Eh |
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 | -2149.93876392 | Eh |
| Nuclear Repulsion | 2885.76451692 | Eh |
| Electronic Energy | -5035.70328084 | Eh |
| One Electron Energy | -8684.22794628 | Eh |
| Two Electron Energy | 3648.52466544 | Eh |
| Potential Energy | -4293.39721563 | Eh |
| Kinetic Energy | 2143.45845171 | Eh |
| Virial Ratio | 2.00302330 | |
| Dispersion correction | -0.023997703 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.66245 | -5.50533 | -0.84288 |
| y | -29.68317 | 27.92229 | -1.76088 |
| z | 4.90347 | -3.78743 | 1.11604 |
| μ [Debye] | 5.71577 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93876392 | Eh |
| Final Single Point Energy | -2149.96276162 | |
| CPCM Dielectric | -0.03097357 | Eh |
| Nuclear Repulsion | 2885.76451692 | Eh |
| Dispersion correction | -0.023997703 | Eh |
Report data
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