GENERAL INFO
| Title: | Cypermethrin_zeta_CONF166_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458083 |
| 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 | 1.720638 |
| Cl2 | C14 | 1.722749 |
| O3 | C13 | 1.339991 |
| O3 | C15 | 1.420375 |
| O4 | C13 | 1.204932 |
| O5 | C23 | 1.370092 |
| O5 | C20 | 1.359297 |
| N6 | C17 | 1.148362 |
| C7 | C11 | 1.511420 |
| C7 | C8 | 1.496329 |
| C7 | C9 | 1.513586 |
| C7 | C10 | 1.511024 |
| C8 | H29 | 1.083864 |
| C8 | C12 | 1.467693 |
| C8 | C9 | 1.530468 |
| C9 | C13 | 1.472291 |
| C9 | H30 | 1.083899 |
| C10 | H31 | 1.091332 |
| C10 | H33 | 1.086825 |
| C10 | H32 | 1.091618 |
| C11 | H35 | 1.091370 |
| C11 | H36 | 1.089687 |
| C11 | H34 | 1.091499 |
| C12 | H37 | 1.083409 |
| C12 | C14 | 1.327553 |
| C15 | C17 | 1.464918 |
| C15 | H38 | 1.094738 |
| C15 | C16 | 1.511717 |
| C16 | C19 | 1.386951 |
| C16 | C18 | 1.388191 |
| C18 | H39 | 1.083588 |
| C18 | C20 | 1.387452 |
| C19 | C21 | 1.387466 |
| C19 | H40 | 1.082425 |
| C20 | C22 | 1.391278 |
| C21 | H41 | 1.082032 |
| C21 | C22 | 1.386263 |
| C22 | H42 | 1.082348 |
| C23 | C24 | 1.386396 |
| C23 | C25 | 1.389177 |
| C24 | C26 | 1.388024 |
| C24 | H43 | 1.082852 |
| C25 | C27 | 1.387173 |
| C25 | H44 | 1.083253 |
| C26 | H45 | 1.082396 |
| C26 | C28 | 1.387571 |
| C27 | H46 | 1.082358 |
| C27 | C28 | 1.389124 |
| C28 | H47 | 1.082042 |
Solvation input
| CPCM Dielectric | -0.03152361Eh |
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 | -2050.68256394 | Eh |
| Nuclear Repulsion | 2849.40774189 | Eh |
| Electronic Energy | -4900.09030584 | Eh |
| One Electron Energy | -8474.53442023 | Eh |
| Two Electron Energy | 3574.44411439 | Eh |
| Potential Energy | -4095.15592551 | Eh |
| Kinetic Energy | 2044.47336156 | Eh |
| Virial Ratio | 2.00303707 | |
| Dispersion correction | -0.026215570 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.39580 | -13.78138 | -0.38558 |
| y | 4.18368 | -3.90454 | 0.27914 |
| z | -3.59197 | 4.46452 | 0.87255 |
| μ [Debye] | 2.52641 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68256394 | Eh |
| Final Single Point Energy | -2050.70877951 | |
| CPCM Dielectric | -0.03152361 | Eh |
| Nuclear Repulsion | 2849.40774189 | Eh |
| Dispersion correction | -0.026215570 | Eh |
Report data
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