GENERAL INFO
| Title: | Cypermethrin_theta_CONF281_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457716 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.720790 |
| Cl2 | C14 | 1.719306 |
| O3 | C13 | 1.344533 |
| O3 | C15 | 1.422646 |
| O4 | C13 | 1.204387 |
| O5 | C23 | 1.375101 |
| O5 | C20 | 1.359776 |
| N6 | C17 | 1.148599 |
| C7 | C10 | 1.508268 |
| C7 | C11 | 1.509506 |
| C7 | C9 | 1.522365 |
| C7 | C8 | 1.487856 |
| C8 | H29 | 1.087904 |
| C8 | C12 | 1.478818 |
| C8 | C9 | 1.516382 |
| C9 | H30 | 1.083928 |
| C9 | C13 | 1.468832 |
| C10 | H32 | 1.091913 |
| C10 | H31 | 1.091772 |
| C10 | H33 | 1.088010 |
| C11 | H35 | 1.091707 |
| C11 | H34 | 1.090787 |
| C11 | H36 | 1.091727 |
| C12 | H37 | 1.084303 |
| C12 | C14 | 1.326308 |
| C15 | H38 | 1.092757 |
| C15 | C17 | 1.467136 |
| C15 | C16 | 1.512088 |
| C16 | C19 | 1.389326 |
| C16 | C18 | 1.389136 |
| C18 | C20 | 1.389326 |
| C18 | H39 | 1.081941 |
| C19 | H40 | 1.082964 |
| C19 | C21 | 1.387015 |
| C20 | C22 | 1.390534 |
| C21 | H41 | 1.082166 |
| C21 | C22 | 1.384389 |
| C22 | H42 | 1.082871 |
| C23 | C24 | 1.385391 |
| C23 | C25 | 1.387653 |
| C24 | H43 | 1.082912 |
| C24 | C26 | 1.388709 |
| C25 | C27 | 1.387295 |
| C25 | H44 | 1.083228 |
| C26 | H45 | 1.082437 |
| C26 | C28 | 1.387779 |
| C27 | H46 | 1.082346 |
| C27 | C28 | 1.389006 |
| C28 | H47 | 1.082127 |
Solvation input
| CPCM Dielectric | -0.03180210Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68201217 | Eh |
| Nuclear Repulsion | 2884.07371338 | Eh |
| Electronic Energy | -4934.75572555 | Eh |
| One Electron Energy | -8545.09482315 | Eh |
| Two Electron Energy | 3610.33909760 | Eh |
| Potential Energy | -4095.16170531 | Eh |
| Kinetic Energy | 2044.47969314 | Eh |
| Virial Ratio | 2.00303369 | |
| Dispersion correction | -0.026799309 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.34934 | -2.25353 | 0.09581 |
| y | -2.53396 | 1.07498 | -1.45898 |
| z | -24.32100 | 25.47204 | 1.15104 |
| μ [Debye] | 4.72985 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68201217 | Eh |
| Final Single Point Energy | -2050.70881147 | |
| CPCM Dielectric | -0.0318021 | Eh |
| Nuclear Repulsion | 2884.07371338 | Eh |
| Dispersion correction | -0.026799309 | Eh |
Report data
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