GENERAL INFO
| Title: | Cypermethrin_theta_CONF120_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457655 |
| 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 | 1.721008 |
| Cl2 | C14 | 1.722872 |
| O3 | C13 | 1.345987 |
| O3 | C15 | 1.414558 |
| O4 | C13 | 1.202700 |
| O5 | C20 | 1.364243 |
| O5 | C23 | 1.370160 |
| N6 | C17 | 1.148374 |
| C7 | C8 | 1.500411 |
| C7 | C9 | 1.517192 |
| C7 | C11 | 1.509970 |
| C7 | C10 | 1.508594 |
| C8 | H29 | 1.084115 |
| C8 | C9 | 1.518389 |
| C8 | C12 | 1.468006 |
| C9 | C13 | 1.472295 |
| C9 | H30 | 1.084109 |
| C10 | H31 | 1.091418 |
| C10 | H33 | 1.091768 |
| C10 | H32 | 1.087425 |
| C11 | H35 | 1.091330 |
| C11 | H34 | 1.091523 |
| C11 | H36 | 1.089131 |
| C12 | C14 | 1.326834 |
| C12 | H37 | 1.083369 |
| C15 | C17 | 1.465667 |
| C15 | H38 | 1.095401 |
| C15 | C16 | 1.515477 |
| C16 | C19 | 1.388220 |
| C16 | C18 | 1.387539 |
| C18 | C20 | 1.388009 |
| C18 | H39 | 1.084325 |
| C19 | C21 | 1.387824 |
| C19 | H40 | 1.081807 |
| C20 | C22 | 1.387504 |
| C21 | C22 | 1.385850 |
| C21 | H41 | 1.082047 |
| C22 | H42 | 1.082679 |
| C23 | C24 | 1.389891 |
| C23 | C25 | 1.387359 |
| C24 | H43 | 1.083003 |
| C24 | C26 | 1.387330 |
| C25 | H44 | 1.082861 |
| C25 | C27 | 1.387704 |
| C26 | H45 | 1.082450 |
| C26 | C28 | 1.388490 |
| C27 | H46 | 1.082408 |
| C27 | C28 | 1.387824 |
| C28 | H47 | 1.082056 |
Solvation input
| CPCM Dielectric | -0.03206251Eh |
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 | -2050.68622461 | Eh |
| Nuclear Repulsion | 2658.70795344 | Eh |
| Electronic Energy | -4709.39417804 | Eh |
| One Electron Energy | -8092.63781740 | Eh |
| Two Electron Energy | 3383.24363935 | Eh |
| Potential Energy | -4095.14933093 | Eh |
| Kinetic Energy | 2044.46310632 | Eh |
| Virial Ratio | 2.00304389 | |
| Dispersion correction | -0.023319377 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.84449 | 27.49846 | -1.34604 |
| y | 23.79496 | -24.30283 | -0.50788 |
| z | 1.34235 | -1.99685 | -0.65449 |
| μ [Debye] | 4.01742 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68622461 | Eh |
| Final Single Point Energy | -2050.70954399 | |
| CPCM Dielectric | -0.03206251 | Eh |
| Nuclear Repulsion | 2658.70795344 | Eh |
| Dispersion correction | -0.023319377 | Eh |
Report data
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