GENERAL INFO
| Title: | Cyfluthrin_beta_CONF48_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455569 |
| 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 | 1.721535 |
| Cl2 | C15 | 1.722402 |
| F3 | C23 | 1.335470 |
| O4 | C16 | 1.418163 |
| O4 | C14 | 1.344325 |
| O5 | C14 | 1.202690 |
| O6 | C24 | 1.370999 |
| O6 | C21 | 1.361056 |
| N7 | C18 | 1.147815 |
| C8 | C10 | 1.517475 |
| C8 | C9 | 1.502784 |
| C8 | C11 | 1.508714 |
| C8 | C12 | 1.509228 |
| C9 | H30 | 1.084145 |
| C9 | C10 | 1.513180 |
| C9 | C13 | 1.467621 |
| C10 | H31 | 1.084454 |
| C10 | C14 | 1.473317 |
| C11 | H32 | 1.091580 |
| C11 | H34 | 1.092111 |
| C11 | H33 | 1.088540 |
| C12 | H36 | 1.091367 |
| C12 | H35 | 1.091645 |
| C12 | H37 | 1.089385 |
| C13 | H38 | 1.083527 |
| C13 | C15 | 1.327076 |
| C16 | C18 | 1.465622 |
| C16 | H39 | 1.095522 |
| C16 | C17 | 1.511389 |
| C17 | C20 | 1.385994 |
| C17 | C19 | 1.390455 |
| C19 | H40 | 1.083668 |
| C19 | C21 | 1.382659 |
| C20 | H41 | 1.082466 |
| C20 | C22 | 1.387204 |
| C21 | C23 | 1.390684 |
| C22 | H42 | 1.082177 |
| C22 | C23 | 1.376625 |
| C24 | C26 | 1.388605 |
| C24 | C25 | 1.388770 |
| C25 | H43 | 1.083251 |
| C25 | C27 | 1.389488 |
| C26 | H44 | 1.083010 |
| C26 | C28 | 1.385903 |
| C27 | H45 | 1.082586 |
| C27 | C29 | 1.386906 |
| C28 | H46 | 1.082416 |
| C28 | C29 | 1.389289 |
| C29 | H47 | 1.082096 |
Solvation input
| CPCM Dielectric | -0.03363654Eh |
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 | -2149.93902195 | Eh |
| Nuclear Repulsion | 2928.13933455 | Eh |
| Electronic Energy | -5078.07835649 | Eh |
| One Electron Energy | -8769.16590154 | Eh |
| Two Electron Energy | 3691.08754504 | Eh |
| Potential Energy | -4293.40306802 | Eh |
| Kinetic Energy | 2143.46404608 | Eh |
| Virial Ratio | 2.00302080 | |
| Dispersion correction | -0.025287800 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.35376 | -4.27315 | -0.91939 |
| y | -27.49926 | 26.80951 | -0.68975 |
| z | 5.36753 | -5.85401 | -0.48648 |
| μ [Debye] | 3.17236 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93902195 | Eh |
| Final Single Point Energy | -2149.96430975 | |
| CPCM Dielectric | -0.03363654 | Eh |
| Nuclear Repulsion | 2928.13933455 | Eh |
| Dispersion correction | -0.025287800 | Eh |
Report data
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