GENERAL INFO
| Title: | Cyfluthrin_beta_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455571 |
| 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 | 1.717199 |
| Cl2 | C15 | 1.719670 |
| F3 | C23 | 1.337422 |
| O4 | C16 | 1.411350 |
| O4 | C14 | 1.345343 |
| O5 | C14 | 1.203133 |
| O6 | C21 | 1.355290 |
| O6 | C24 | 1.373309 |
| N7 | C18 | 1.148348 |
| C8 | C9 | 1.491357 |
| C8 | C11 | 1.507925 |
| C8 | C10 | 1.524071 |
| C8 | C12 | 1.509288 |
| C9 | H30 | 1.087270 |
| C9 | C10 | 1.509988 |
| C9 | C13 | 1.479678 |
| C10 | H31 | 1.084292 |
| C10 | C14 | 1.472779 |
| C11 | H34 | 1.091820 |
| C11 | H33 | 1.091588 |
| C11 | H32 | 1.088307 |
| C12 | H36 | 1.091399 |
| C12 | H37 | 1.090536 |
| C12 | H35 | 1.091848 |
| C13 | C15 | 1.324547 |
| C13 | H38 | 1.083839 |
| C16 | C17 | 1.516974 |
| C16 | H39 | 1.095130 |
| C16 | C18 | 1.468209 |
| C17 | C20 | 1.388431 |
| C17 | C19 | 1.387667 |
| C19 | H40 | 1.081201 |
| C19 | C21 | 1.387741 |
| C20 | H41 | 1.082917 |
| C20 | C22 | 1.386355 |
| C21 | C23 | 1.388441 |
| C22 | C23 | 1.377259 |
| C22 | H42 | 1.082410 |
| C24 | C25 | 1.386245 |
| C24 | C26 | 1.389507 |
| C25 | H43 | 1.083365 |
| C25 | C27 | 1.387710 |
| C26 | H44 | 1.083079 |
| C26 | C28 | 1.387419 |
| C27 | C29 | 1.387592 |
| C27 | H45 | 1.082626 |
| C28 | C29 | 1.388822 |
| C28 | H46 | 1.082721 |
| C29 | H47 | 1.081802 |
Solvation input
| CPCM Dielectric | -0.03043483Eh |
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 | -2149.93217444 | Eh |
| Nuclear Repulsion | 3164.43995726 | Eh |
| Electronic Energy | -5314.37213170 | Eh |
| One Electron Energy | -9241.45437710 | Eh |
| Two Electron Energy | 3927.08224540 | Eh |
| Potential Energy | -4293.39902501 | Eh |
| Kinetic Energy | 2143.46685056 | Eh |
| Virial Ratio | 2.00301629 | |
| Dispersion correction | -0.031562836 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.76395 | 7.06755 | -1.69640 |
| y | 19.72022 | -19.78120 | -0.06099 |
| z | 14.43133 | -13.97373 | 0.45760 |
| μ [Debye] | 4.46871 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93217444 | Eh |
| Final Single Point Energy | -2149.96373728 | |
| CPCM Dielectric | -0.03043483 | Eh |
| Nuclear Repulsion | 3164.43995726 | Eh |
| Dispersion correction | -0.031562836 | Eh |
Report data
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