GENERAL INFO
| Title: | Cyfluthrin_beta_CONF132_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455491 |
| 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 | 1.720654 |
| Cl2 | C15 | 1.722460 |
| F3 | C23 | 1.336081 |
| O4 | C16 | 1.413361 |
| O4 | C14 | 1.346963 |
| O5 | C14 | 1.202535 |
| O6 | C24 | 1.372293 |
| O6 | C21 | 1.355283 |
| N7 | C18 | 1.148429 |
| C8 | C12 | 1.509855 |
| C8 | C9 | 1.500619 |
| C8 | C10 | 1.517279 |
| C8 | C11 | 1.508940 |
| C9 | C13 | 1.468765 |
| C9 | C10 | 1.517717 |
| C9 | H30 | 1.084355 |
| C10 | C14 | 1.471499 |
| C10 | H31 | 1.084039 |
| C11 | H32 | 1.091464 |
| C11 | H33 | 1.087238 |
| C11 | H34 | 1.091775 |
| C12 | H35 | 1.089160 |
| C12 | H36 | 1.091563 |
| C12 | H37 | 1.091397 |
| C13 | H38 | 1.083560 |
| C13 | C15 | 1.326512 |
| C16 | C18 | 1.465996 |
| C16 | H39 | 1.095359 |
| C16 | C17 | 1.513969 |
| C17 | C19 | 1.388737 |
| C17 | C20 | 1.386977 |
| C19 | C21 | 1.385746 |
| C19 | H40 | 1.083955 |
| C20 | H41 | 1.081340 |
| C20 | C22 | 1.387267 |
| C21 | C23 | 1.390495 |
| C22 | C23 | 1.376577 |
| C22 | H42 | 1.082268 |
| C24 | C25 | 1.386609 |
| C24 | C26 | 1.389202 |
| C25 | C27 | 1.387562 |
| C25 | H43 | 1.082813 |
| C26 | H44 | 1.082988 |
| C26 | C28 | 1.387608 |
| C27 | H45 | 1.082324 |
| C27 | C29 | 1.387776 |
| C28 | H46 | 1.082380 |
| C28 | C29 | 1.388367 |
| C29 | H47 | 1.081961 |
Solvation input
| CPCM Dielectric | -0.03287675Eh |
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 | -2149.93827562 | Eh |
| Nuclear Repulsion | 2830.20067108 | Eh |
| Electronic Energy | -4980.13894671 | Eh |
| One Electron Energy | -8573.25755302 | Eh |
| Two Electron Energy | 3593.11860631 | Eh |
| Potential Energy | -4293.40295541 | Eh |
| Kinetic Energy | 2143.46467979 | Eh |
| Virial Ratio | 2.00302016 | |
| Dispersion correction | -0.023405723 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.16540 | -19.75775 | 0.40765 |
| y | -12.73561 | 13.44791 | 0.71230 |
| z | 1.53757 | -0.78104 | 0.75653 |
| μ [Debye] | 2.83714 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93827562 | Eh |
| Final Single Point Energy | -2149.96168134 | |
| CPCM Dielectric | -0.03287675 | Eh |
| Nuclear Repulsion | 2830.20067108 | Eh |
| Dispersion correction | -0.023405723 | Eh |
Report data
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