GENERAL INFO
| Title: | Cypermethrin_beta_CONF333_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457278 |
| 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 | 1.721648 |
| Cl2 | C14 | 1.723006 |
| O3 | C13 | 1.345128 |
| O3 | C15 | 1.424710 |
| O4 | C13 | 1.203012 |
| O5 | C23 | 1.370835 |
| O5 | C20 | 1.360436 |
| N6 | C17 | 1.148356 |
| C7 | C10 | 1.508947 |
| C7 | C8 | 1.501244 |
| C7 | C11 | 1.509410 |
| C7 | C9 | 1.517801 |
| C8 | C12 | 1.467853 |
| C8 | H29 | 1.083960 |
| C8 | C9 | 1.515382 |
| C9 | H30 | 1.084194 |
| C9 | C13 | 1.473894 |
| C10 | H31 | 1.091347 |
| C10 | H32 | 1.087653 |
| C10 | H33 | 1.091850 |
| C11 | H36 | 1.091435 |
| C11 | H34 | 1.089281 |
| C11 | H35 | 1.091647 |
| C12 | H37 | 1.083571 |
| C12 | C14 | 1.327323 |
| C15 | C17 | 1.465286 |
| C15 | H38 | 1.093404 |
| C15 | C16 | 1.506861 |
| C16 | C18 | 1.386246 |
| C16 | C19 | 1.390996 |
| C18 | C20 | 1.389919 |
| C18 | H39 | 1.083630 |
| C19 | H40 | 1.083058 |
| C19 | C21 | 1.384878 |
| C20 | C22 | 1.388724 |
| C21 | H41 | 1.081986 |
| C21 | C22 | 1.388173 |
| C22 | H42 | 1.082366 |
| C23 | C25 | 1.386453 |
| C23 | C24 | 1.389215 |
| C24 | H43 | 1.083200 |
| C24 | C26 | 1.387182 |
| C25 | H44 | 1.082855 |
| C25 | C27 | 1.388234 |
| C26 | C28 | 1.389144 |
| C26 | H45 | 1.082393 |
| C27 | C28 | 1.387611 |
| C27 | H46 | 1.082438 |
| C28 | H47 | 1.082095 |
Solvation input
| CPCM Dielectric | -0.03040214Eh |
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 | -2050.68664854 | Eh |
| Nuclear Repulsion | 2645.51936149 | Eh |
| Electronic Energy | -4696.20601003 | Eh |
| One Electron Energy | -8066.26750988 | Eh |
| Two Electron Energy | 3370.06149985 | Eh |
| Potential Energy | -4095.15013615 | Eh |
| Kinetic Energy | 2044.46348761 | Eh |
| Virial Ratio | 2.00304391 | |
| Dispersion correction | -0.022081863 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.30444 | -22.92203 | -0.61758 |
| y | 5.31873 | -4.28766 | 1.03107 |
| z | -3.94776 | 2.63288 | -1.31488 |
| μ [Debye] | 4.52799 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68664854 | Eh |
| Final Single Point Energy | -2050.7087304 | |
| CPCM Dielectric | -0.03040214 | Eh |
| Nuclear Repulsion | 2645.51936149 | Eh |
| Dispersion correction | -0.022081863 | Eh |
Report data
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