GENERAL INFO
| Title: | Cyfluthrin_beta_CONF62_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455581 |
| 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 | 1.718933 |
| Cl2 | C15 | 1.719743 |
| F3 | C23 | 1.336836 |
| O4 | C16 | 1.415182 |
| O4 | C14 | 1.346524 |
| O5 | C14 | 1.203084 |
| O6 | C21 | 1.352907 |
| O6 | C24 | 1.375303 |
| N7 | C18 | 1.148305 |
| C8 | C11 | 1.507904 |
| C8 | C9 | 1.490462 |
| C8 | C10 | 1.525941 |
| C8 | C12 | 1.508169 |
| C9 | C13 | 1.479423 |
| C9 | H30 | 1.087536 |
| C9 | C10 | 1.507089 |
| C10 | H31 | 1.084194 |
| C10 | C14 | 1.469755 |
| C11 | H33 | 1.087984 |
| C11 | H32 | 1.091645 |
| C11 | H34 | 1.091575 |
| C12 | H37 | 1.090557 |
| C12 | H36 | 1.091652 |
| C12 | H35 | 1.091726 |
| C13 | C15 | 1.324822 |
| C13 | H38 | 1.084178 |
| C16 | C17 | 1.513494 |
| C16 | H39 | 1.095578 |
| C16 | C18 | 1.464941 |
| C17 | C20 | 1.383473 |
| C17 | C19 | 1.391415 |
| C19 | C21 | 1.385381 |
| C19 | H40 | 1.081919 |
| C20 | C22 | 1.388217 |
| C20 | H41 | 1.082221 |
| C21 | C23 | 1.392765 |
| C22 | H42 | 1.081815 |
| C22 | C23 | 1.374211 |
| C24 | C26 | 1.387466 |
| C24 | C25 | 1.385218 |
| C25 | H43 | 1.082728 |
| C25 | C27 | 1.388552 |
| C26 | C28 | 1.387290 |
| C26 | H44 | 1.083113 |
| C27 | H45 | 1.082282 |
| C27 | C29 | 1.387673 |
| C28 | C29 | 1.389078 |
| C28 | H46 | 1.082131 |
| C29 | H47 | 1.082077 |
Solvation input
| CPCM Dielectric | -0.03187595Eh |
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 | -2149.93577540 | Eh |
| Nuclear Repulsion | 3028.62566673 | Eh |
| Electronic Energy | -5178.56144214 | Eh |
| One Electron Energy | -8970.24632477 | Eh |
| Two Electron Energy | 3791.68488263 | Eh |
| Potential Energy | -4293.43178817 | Eh |
| Kinetic Energy | 2143.49601276 | Eh |
| Virial Ratio | 2.00300433 | |
| Dispersion correction | -0.028058610 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.89948 | 1.30059 | -1.59890 |
| y | -25.33630 | 24.65745 | -0.67884 |
| z | -11.48479 | 10.25430 | -1.23049 |
| μ [Debye] | 5.41075 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.9357754 | Eh |
| Final Single Point Energy | -2149.96383401 | |
| CPCM Dielectric | -0.03187595 | Eh |
| Nuclear Repulsion | 3028.62566673 | Eh |
| Dispersion correction | -0.028058610 | Eh |
Report data
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