GENERAL INFO
| Title: | Cyfluthrin_beta_CONF184_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455519 |
| 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 | 1.721119 |
| Cl2 | C15 | 1.722670 |
| F3 | C23 | 1.335182 |
| O4 | C16 | 1.426182 |
| O4 | C14 | 1.344317 |
| O5 | C14 | 1.204274 |
| O6 | C24 | 1.371228 |
| O6 | C21 | 1.360010 |
| N7 | C18 | 1.148446 |
| C8 | C12 | 1.509691 |
| C8 | C11 | 1.508969 |
| C8 | C10 | 1.517245 |
| C8 | C9 | 1.499913 |
| C9 | C10 | 1.519288 |
| C9 | H30 | 1.084071 |
| C9 | C13 | 1.467288 |
| C10 | H31 | 1.084002 |
| C10 | C14 | 1.472623 |
| C11 | H34 | 1.087332 |
| C11 | H33 | 1.091633 |
| C11 | H32 | 1.091918 |
| C12 | H37 | 1.091384 |
| C12 | H36 | 1.091722 |
| C12 | H35 | 1.089248 |
| C13 | H38 | 1.083378 |
| C13 | C15 | 1.326933 |
| C16 | C18 | 1.464150 |
| C16 | C17 | 1.506545 |
| C16 | H39 | 1.093694 |
| C17 | C19 | 1.390024 |
| C17 | C20 | 1.389710 |
| C19 | H40 | 1.083446 |
| C19 | C21 | 1.384147 |
| C20 | H41 | 1.082997 |
| C20 | C22 | 1.385428 |
| C21 | C23 | 1.389970 |
| C22 | H42 | 1.082223 |
| C22 | C23 | 1.378380 |
| C24 | C26 | 1.388581 |
| C24 | C25 | 1.388703 |
| C25 | H43 | 1.083320 |
| C25 | C27 | 1.386281 |
| C26 | H44 | 1.083030 |
| C26 | C28 | 1.389023 |
| C27 | C29 | 1.389708 |
| C27 | H45 | 1.082438 |
| C28 | C29 | 1.386762 |
| C28 | H46 | 1.082864 |
| C29 | H47 | 1.082007 |
Solvation input
| CPCM Dielectric | -0.03135208Eh |
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 | -2149.93929424 | Eh |
| Nuclear Repulsion | 2864.13056069 | Eh |
| Electronic Energy | -5014.06985492 | Eh |
| One Electron Energy | -8641.10928594 | Eh |
| Two Electron Energy | 3627.03943101 | Eh |
| Potential Energy | -4293.39231574 | Eh |
| Kinetic Energy | 2143.45302150 | Eh |
| Virial Ratio | 2.00302609 | |
| Dispersion correction | -0.023307408 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.75209 | -1.87311 | -1.12102 |
| y | -31.33715 | 29.68062 | -1.65652 |
| z | 5.09735 | -3.90854 | 1.18881 |
| μ [Debye] | 5.91428 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93929424 | Eh |
| Final Single Point Energy | -2149.96260165 | |
| CPCM Dielectric | -0.03135208 | Eh |
| Nuclear Repulsion | 2864.13056069 | Eh |
| Dispersion correction | -0.023307408 | Eh |
Report data
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