GENERAL INFO
| Title: | Cyfluthrin_beta_CONF13_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455489 |
| 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 | 1.721066 |
| Cl2 | C15 | 1.722843 |
| F3 | C23 | 1.336000 |
| O4 | C16 | 1.417744 |
| O4 | C14 | 1.341105 |
| O5 | C14 | 1.203907 |
| O6 | C21 | 1.355124 |
| O6 | C24 | 1.372155 |
| N7 | C18 | 1.148289 |
| C8 | C9 | 1.499805 |
| C8 | C11 | 1.509610 |
| C8 | C10 | 1.516205 |
| C8 | C12 | 1.509834 |
| C9 | C10 | 1.520826 |
| C9 | C13 | 1.467039 |
| C9 | H30 | 1.082987 |
| C10 | H31 | 1.084191 |
| C10 | C14 | 1.474411 |
| C11 | H34 | 1.091641 |
| C11 | H33 | 1.087626 |
| C11 | H32 | 1.091495 |
| C12 | H36 | 1.091647 |
| C12 | H37 | 1.091290 |
| C12 | H35 | 1.089503 |
| C13 | H38 | 1.083269 |
| C13 | C15 | 1.327307 |
| C16 | C18 | 1.465209 |
| C16 | H39 | 1.095122 |
| C16 | C17 | 1.511580 |
| C17 | C19 | 1.390420 |
| C17 | C20 | 1.385457 |
| C19 | H40 | 1.083403 |
| C19 | C21 | 1.385433 |
| C20 | H41 | 1.082173 |
| C20 | C22 | 1.387175 |
| C21 | C23 | 1.391443 |
| C22 | H42 | 1.082215 |
| C22 | C23 | 1.376349 |
| C24 | C25 | 1.386705 |
| C24 | C26 | 1.388651 |
| C25 | H43 | 1.082943 |
| C25 | C27 | 1.387053 |
| C26 | H44 | 1.083011 |
| C26 | C28 | 1.387681 |
| C27 | H45 | 1.082326 |
| C27 | C29 | 1.387578 |
| C28 | H46 | 1.082408 |
| C28 | C29 | 1.388260 |
| C29 | H47 | 1.082019 |
Solvation input
| CPCM Dielectric | -0.03305154Eh |
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 | -2149.93628667 | Eh |
| Nuclear Repulsion | 3085.38833470 | Eh |
| Electronic Energy | -5235.32462137 | Eh |
| One Electron Energy | -9084.11475400 | Eh |
| Two Electron Energy | 3848.79013263 | Eh |
| Potential Energy | -4293.40705586 | Eh |
| Kinetic Energy | 2143.47076920 | Eh |
| Virial Ratio | 2.00301638 | |
| Dispersion correction | -0.027376685 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.31890 | 0.50117 | -0.81772 |
| y | 22.40996 | -20.88515 | 1.52481 |
| z | 3.54902 | -4.15593 | -0.60692 |
| μ [Debye] | 4.66063 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93628667 | Eh |
| Final Single Point Energy | -2149.96366335 | |
| CPCM Dielectric | -0.03305154 | Eh |
| Nuclear Repulsion | 3085.3883347 | Eh |
| Dispersion correction | -0.027376685 | Eh |
Report data
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