GENERAL INFO
| Title: | Cyfluthrin_beta_CONF150_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455505 |
| 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 | 1.721380 |
| Cl2 | C15 | 1.723076 |
| F3 | C23 | 1.334477 |
| O4 | C14 | 1.343901 |
| O4 | C16 | 1.424642 |
| O5 | C14 | 1.203773 |
| O6 | C21 | 1.360996 |
| O6 | C24 | 1.370591 |
| N7 | C18 | 1.147924 |
| C8 | C9 | 1.499842 |
| C8 | C11 | 1.508951 |
| C8 | C12 | 1.509898 |
| C8 | C10 | 1.517235 |
| C9 | C13 | 1.467575 |
| C9 | H30 | 1.084131 |
| C9 | C10 | 1.519055 |
| C10 | C14 | 1.472445 |
| C10 | H31 | 1.083963 |
| C11 | H34 | 1.091529 |
| C11 | H32 | 1.087368 |
| C11 | H33 | 1.091711 |
| C12 | H36 | 1.089208 |
| C12 | H35 | 1.091287 |
| C12 | H37 | 1.091523 |
| C13 | C15 | 1.327075 |
| C13 | H38 | 1.083435 |
| C16 | C18 | 1.464426 |
| C16 | H39 | 1.094289 |
| C16 | C17 | 1.507040 |
| C17 | C19 | 1.392005 |
| C17 | C20 | 1.386320 |
| C19 | C21 | 1.380440 |
| C19 | H40 | 1.084530 |
| C20 | C22 | 1.388065 |
| C20 | H41 | 1.082099 |
| C21 | C23 | 1.390931 |
| C22 | H42 | 1.082168 |
| C22 | C23 | 1.376665 |
| C24 | C26 | 1.389308 |
| C24 | C25 | 1.388116 |
| C25 | C27 | 1.389233 |
| C25 | H43 | 1.082778 |
| C26 | C28 | 1.385545 |
| C26 | H44 | 1.082911 |
| C27 | C29 | 1.386432 |
| C27 | H45 | 1.082418 |
| C28 | C29 | 1.389416 |
| C28 | H46 | 1.082446 |
| C29 | H47 | 1.081898 |
Solvation input
| CPCM Dielectric | -0.03166489Eh |
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 | -2149.93993438 | Eh |
| Nuclear Repulsion | 2837.40545090 | Eh |
| Electronic Energy | -4987.34538528 | Eh |
| One Electron Energy | -8587.97559588 | Eh |
| Two Electron Energy | 3600.63021059 | Eh |
| Potential Energy | -4293.41022799 | Eh |
| Kinetic Energy | 2143.47029361 | Eh |
| Virial Ratio | 2.00301830 | |
| Dispersion correction | -0.023280199 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.35214 | -5.63771 | -0.28557 |
| y | -28.51906 | 28.31622 | -0.20284 |
| z | -13.43830 | 12.21559 | -1.22271 |
| μ [Debye] | 3.23289 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93993438 | Eh |
| Final Single Point Energy | -2149.96321458 | |
| CPCM Dielectric | -0.03166489 | Eh |
| Nuclear Repulsion | 2837.4054509 | Eh |
| Dispersion correction | -0.023280199 | Eh |
Report data
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