GENERAL INFO
| Title: | Cypermethrin_zeta_CONF90_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458207 |
| 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 | 1.720821 |
| Cl2 | C14 | 1.722904 |
| O3 | C13 | 1.343258 |
| O3 | C15 | 1.421893 |
| O4 | C13 | 1.203468 |
| O5 | C20 | 1.361490 |
| O5 | C23 | 1.371030 |
| N6 | C17 | 1.148223 |
| C7 | C9 | 1.517193 |
| C7 | C8 | 1.500121 |
| C7 | C10 | 1.509167 |
| C7 | C11 | 1.509602 |
| C8 | C9 | 1.518055 |
| C8 | H29 | 1.084152 |
| C8 | C12 | 1.467260 |
| C9 | H30 | 1.084121 |
| C9 | C13 | 1.471734 |
| C10 | H32 | 1.090999 |
| C10 | H31 | 1.091682 |
| C10 | H33 | 1.087123 |
| C11 | H35 | 1.091247 |
| C11 | H36 | 1.089242 |
| C11 | H34 | 1.091498 |
| C12 | C14 | 1.326872 |
| C12 | H37 | 1.083460 |
| C15 | C16 | 1.510327 |
| C15 | C17 | 1.465088 |
| C15 | H38 | 1.094633 |
| C16 | C19 | 1.386017 |
| C16 | C18 | 1.390589 |
| C18 | C20 | 1.387253 |
| C18 | H39 | 1.083857 |
| C19 | C21 | 1.388591 |
| C19 | H40 | 1.082401 |
| C20 | C22 | 1.390981 |
| C21 | H41 | 1.081994 |
| C21 | C22 | 1.383784 |
| C22 | H42 | 1.082790 |
| C23 | C24 | 1.389430 |
| C23 | C25 | 1.386349 |
| C24 | C26 | 1.387058 |
| C24 | H43 | 1.082801 |
| C25 | H44 | 1.082513 |
| C25 | C27 | 1.388009 |
| C26 | H45 | 1.082032 |
| C26 | C28 | 1.388685 |
| C27 | C28 | 1.387171 |
| C27 | H46 | 1.081982 |
| C28 | H47 | 1.082008 |
Solvation input
| CPCM Dielectric | -0.03095257Eh |
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 | -2050.68687083 | Eh |
| Nuclear Repulsion | 2721.15081200 | Eh |
| Electronic Energy | -4771.83768282 | Eh |
| One Electron Energy | -8217.71566872 | Eh |
| Two Electron Energy | 3445.87798590 | Eh |
| Potential Energy | -4095.16989372 | Eh |
| Kinetic Energy | 2044.48302289 | Eh |
| Virial Ratio | 2.00303443 | |
| Dispersion correction | -0.023549207 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.04765 | -3.73822 | -0.69057 |
| y | -33.89359 | 33.38459 | -0.50900 |
| z | 17.52068 | -16.22248 | 1.29820 |
| μ [Debye] | 3.95515 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68687083 | Eh |
| Final Single Point Energy | -2050.71042003 | |
| CPCM Dielectric | -0.03095257 | Eh |
| Nuclear Repulsion | 2721.150812 | Eh |
| Dispersion correction | -0.023549207 | Eh |
Report data
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