GENERAL INFO
| Title: | Cyfluthrin_beta_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455579 |
| 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 | 1.720875 |
| Cl2 | C15 | 1.721418 |
| F3 | C23 | 1.335642 |
| O4 | C14 | 1.349201 |
| O4 | C16 | 1.414390 |
| O5 | C14 | 1.202411 |
| O6 | C24 | 1.372675 |
| O6 | C21 | 1.359281 |
| N7 | C18 | 1.148251 |
| C8 | C11 | 1.508154 |
| C8 | C9 | 1.501614 |
| C8 | C10 | 1.519819 |
| C8 | C12 | 1.508738 |
| C9 | H30 | 1.084904 |
| C9 | C10 | 1.511548 |
| C9 | C13 | 1.471822 |
| C10 | H31 | 1.084464 |
| C10 | C14 | 1.471116 |
| C11 | H34 | 1.087456 |
| C11 | H32 | 1.091585 |
| C11 | H33 | 1.091303 |
| C12 | H37 | 1.091689 |
| C12 | H35 | 1.091309 |
| C12 | H36 | 1.089578 |
| C13 | H38 | 1.083709 |
| C13 | C15 | 1.325901 |
| C16 | H39 | 1.093968 |
| C16 | C17 | 1.516781 |
| C16 | C18 | 1.469170 |
| C17 | C19 | 1.387366 |
| C17 | C20 | 1.388295 |
| C19 | H40 | 1.083070 |
| C19 | C21 | 1.385067 |
| C20 | H41 | 1.082291 |
| C20 | C22 | 1.386040 |
| C21 | C23 | 1.386449 |
| C22 | C23 | 1.377871 |
| C22 | H42 | 1.082081 |
| C24 | C25 | 1.386708 |
| C24 | C26 | 1.389931 |
| C25 | H43 | 1.082820 |
| C25 | C27 | 1.387813 |
| C26 | H44 | 1.082827 |
| C26 | C28 | 1.386986 |
| C27 | C29 | 1.387631 |
| C27 | H45 | 1.082396 |
| C28 | C29 | 1.388274 |
| C28 | H46 | 1.081945 |
| C29 | H47 | 1.081889 |
Solvation input
| CPCM Dielectric | -0.03317532Eh |
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 | -2149.93600983 | Eh |
| Nuclear Repulsion | 3093.35854360 | Eh |
| Electronic Energy | -5243.29455343 | Eh |
| One Electron Energy | -9099.99983613 | Eh |
| Two Electron Energy | 3856.70528271 | Eh |
| Potential Energy | -4293.41656233 | Eh |
| Kinetic Energy | 2143.48055250 | Eh |
| Virial Ratio | 2.00301167 | |
| Dispersion correction | -0.029422653 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.33942 | -2.15821 | -0.81879 |
| y | 18.24548 | -17.66243 | 0.58305 |
| z | -6.25339 | 4.09223 | -2.16116 |
| μ [Debye] | 6.05832 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93600983 | Eh |
| Final Single Point Energy | -2149.96543248 | |
| CPCM Dielectric | -0.03317532 | Eh |
| Nuclear Repulsion | 3093.3585436 | Eh |
| Dispersion correction | -0.029422653 | Eh |
Report data
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