GENERAL INFO
| Title: | Cyfluthrin_beta_CONF31_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455552 |
| 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 | 1.719387 |
| Cl2 | C15 | 1.723612 |
| F3 | C23 | 1.335482 |
| O4 | C16 | 1.412917 |
| O4 | C14 | 1.343774 |
| O5 | C14 | 1.203438 |
| O6 | C24 | 1.372812 |
| O6 | C21 | 1.355200 |
| N7 | C18 | 1.148738 |
| C8 | C11 | 1.508410 |
| C8 | C9 | 1.500215 |
| C8 | C12 | 1.509511 |
| C8 | C10 | 1.516506 |
| C9 | H30 | 1.084020 |
| C9 | C10 | 1.518510 |
| C9 | C13 | 1.467798 |
| C10 | H31 | 1.084107 |
| C10 | C14 | 1.470771 |
| C11 | H33 | 1.091900 |
| C11 | H32 | 1.087647 |
| C11 | H34 | 1.091463 |
| C12 | H37 | 1.091378 |
| C12 | H36 | 1.091501 |
| C12 | H35 | 1.089226 |
| C13 | H38 | 1.083393 |
| C13 | C15 | 1.326899 |
| C16 | C17 | 1.516341 |
| C16 | H39 | 1.092833 |
| C16 | C18 | 1.470341 |
| C17 | C19 | 1.389585 |
| C17 | C20 | 1.388687 |
| C19 | H40 | 1.080453 |
| C19 | C21 | 1.386626 |
| C20 | H41 | 1.082801 |
| C20 | C22 | 1.385445 |
| C21 | C23 | 1.389396 |
| C22 | C23 | 1.376286 |
| C22 | H42 | 1.082279 |
| C24 | C26 | 1.386903 |
| C24 | C25 | 1.389185 |
| C25 | H43 | 1.083122 |
| C25 | C27 | 1.387963 |
| C26 | H44 | 1.083174 |
| C26 | C28 | 1.387548 |
| C27 | H45 | 1.082596 |
| C27 | C29 | 1.388626 |
| C28 | H46 | 1.082559 |
| C28 | C29 | 1.387701 |
| C29 | H47 | 1.081557 |
Solvation input
| CPCM Dielectric | -0.03582537Eh |
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 | -2149.93404637 | Eh |
| Nuclear Repulsion | 3074.02299274 | Eh |
| Electronic Energy | -5223.95703911 | Eh |
| One Electron Energy | -9061.46560051 | Eh |
| Two Electron Energy | 3837.50856140 | Eh |
| Potential Energy | -4293.39848116 | Eh |
| Kinetic Energy | 2143.46443479 | Eh |
| Virial Ratio | 2.00301830 | |
| Dispersion correction | -0.027938266 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.69943 | -0.17520 | -0.87463 |
| y | 21.33687 | -20.40382 | 0.93305 |
| z | -5.32510 | 2.49649 | -2.82861 |
| μ [Debye] | 7.89048 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93404637 | Eh |
| Final Single Point Energy | -2149.96198464 | |
| CPCM Dielectric | -0.03582537 | Eh |
| Nuclear Repulsion | 3074.02299274 | Eh |
| Dispersion correction | -0.027938266 | Eh |
Report data
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