GENERAL INFO
| Title: | Cyfluthrin_beta_CONF177_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455512 |
| 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 | 1.721022 |
| Cl2 | C15 | 1.722776 |
| F3 | C23 | 1.335624 |
| O4 | C14 | 1.345001 |
| O4 | C16 | 1.426785 |
| O5 | C14 | 1.203577 |
| O6 | C24 | 1.372452 |
| O6 | C21 | 1.358945 |
| N7 | C18 | 1.148405 |
| C8 | C12 | 1.510291 |
| C8 | C11 | 1.509338 |
| C8 | C10 | 1.517823 |
| C8 | C9 | 1.500103 |
| C9 | C10 | 1.520126 |
| C9 | H30 | 1.084201 |
| C9 | C13 | 1.467805 |
| C10 | H31 | 1.083905 |
| C10 | C14 | 1.472703 |
| C11 | H32 | 1.091302 |
| C11 | H33 | 1.086935 |
| C11 | H34 | 1.091699 |
| C12 | H37 | 1.091326 |
| C12 | H36 | 1.091623 |
| C12 | H35 | 1.089329 |
| C13 | H38 | 1.083426 |
| C13 | C15 | 1.326922 |
| C16 | C17 | 1.506742 |
| C16 | H39 | 1.093773 |
| C16 | C18 | 1.462750 |
| C17 | C20 | 1.388764 |
| C17 | C19 | 1.390120 |
| C19 | H40 | 1.083505 |
| C19 | C21 | 1.384271 |
| C20 | H41 | 1.082804 |
| C20 | C22 | 1.385866 |
| C21 | C23 | 1.391060 |
| C22 | C23 | 1.377612 |
| C22 | H42 | 1.082196 |
| C24 | C25 | 1.387544 |
| C24 | C26 | 1.387858 |
| C25 | H43 | 1.083303 |
| C25 | C27 | 1.388409 |
| C26 | H44 | 1.082950 |
| C26 | C28 | 1.386140 |
| C27 | H45 | 1.082369 |
| C27 | C29 | 1.387376 |
| C28 | C29 | 1.388858 |
| C28 | H46 | 1.082430 |
| C29 | H47 | 1.081998 |
Solvation input
| CPCM Dielectric | -0.03077780Eh |
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 | -2149.93871344 | Eh |
| Nuclear Repulsion | 2828.31701774 | Eh |
| Electronic Energy | -4978.25573118 | Eh |
| One Electron Energy | -8569.65760667 | Eh |
| Two Electron Energy | 3591.40187549 | Eh |
| Potential Energy | -4293.39826600 | Eh |
| Kinetic Energy | 2143.45955256 | Eh |
| Virial Ratio | 2.00302276 | |
| Dispersion correction | -0.022962778 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.67262 | -5.26680 | -0.59418 |
| y | -32.53283 | 30.85758 | -1.67525 |
| z | -1.03957 | 1.93241 | 0.89285 |
| μ [Debye] | 5.05601 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93871344 | Eh |
| Final Single Point Energy | -2149.96167621 | |
| CPCM Dielectric | -0.0307778 | Eh |
| Nuclear Repulsion | 2828.31701774 | Eh |
| Dispersion correction | -0.022962778 | Eh |
Report data
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