GENERAL INFO
| Title: | Cyfluthrin_beta_CONF64_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455583 |
| 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 | 1.723035 |
| Cl2 | C15 | 1.722017 |
| F3 | C23 | 1.335508 |
| O4 | C14 | 1.338427 |
| O4 | C16 | 1.420737 |
| O5 | C14 | 1.204420 |
| O6 | C21 | 1.354807 |
| O6 | C24 | 1.374068 |
| N7 | C18 | 1.148529 |
| C8 | C11 | 1.509094 |
| C8 | C12 | 1.508969 |
| C8 | C9 | 1.505135 |
| C8 | C10 | 1.516563 |
| C9 | C10 | 1.513078 |
| C9 | C13 | 1.468016 |
| C9 | H30 | 1.083129 |
| C10 | H31 | 1.084722 |
| C10 | C14 | 1.476228 |
| C11 | H33 | 1.088706 |
| C11 | H34 | 1.091759 |
| C11 | H32 | 1.091536 |
| C12 | H35 | 1.089332 |
| C12 | H37 | 1.091385 |
| C12 | H36 | 1.091663 |
| C13 | H38 | 1.083625 |
| C13 | C15 | 1.326947 |
| C16 | C17 | 1.505468 |
| C16 | C18 | 1.469230 |
| C16 | H39 | 1.094056 |
| C17 | C19 | 1.391282 |
| C17 | C20 | 1.384837 |
| C19 | H40 | 1.083645 |
| C19 | C21 | 1.383277 |
| C20 | H41 | 1.082010 |
| C20 | C22 | 1.388600 |
| C21 | C23 | 1.392993 |
| C22 | H42 | 1.082084 |
| C22 | C23 | 1.375542 |
| C24 | C26 | 1.389117 |
| C24 | C25 | 1.385490 |
| C25 | H43 | 1.082731 |
| C25 | C27 | 1.388181 |
| C26 | H44 | 1.083059 |
| C26 | C28 | 1.386983 |
| C27 | C29 | 1.387537 |
| C27 | H45 | 1.082292 |
| C28 | C29 | 1.389019 |
| C28 | H46 | 1.082467 |
| C29 | H47 | 1.081993 |
Solvation input
| CPCM Dielectric | -0.03515549Eh |
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 | -2149.93749992 | Eh |
| Nuclear Repulsion | 3050.92039377 | Eh |
| Electronic Energy | -5200.85789368 | Eh |
| One Electron Energy | -9014.23743990 | Eh |
| Two Electron Energy | 3813.37954621 | Eh |
| Potential Energy | -4293.40449915 | Eh |
| Kinetic Energy | 2143.46699924 | Eh |
| Virial Ratio | 2.00301871 | |
| Dispersion correction | -0.027474348 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.69552 | 5.46554 | -1.22999 |
| y | 10.81780 | -10.81753 | 0.00027 |
| z | 24.03771 | -24.90633 | -0.86862 |
| μ [Debye] | 3.82738 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93749992 | Eh |
| Final Single Point Energy | -2149.96497427 | |
| CPCM Dielectric | -0.03515549 | Eh |
| Nuclear Repulsion | 3050.92039377 | Eh |
| Dispersion correction | -0.027474348 | Eh |
Report data
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