GENERAL INFO
| Title: | Cypermethrin_beta_CONF280_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457250 |
| 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 | 1.721356 |
| Cl2 | C14 | 1.723098 |
| O3 | C15 | 1.427041 |
| O3 | C13 | 1.339179 |
| O4 | C13 | 1.204715 |
| O5 | C23 | 1.370014 |
| O5 | C20 | 1.363037 |
| N6 | C17 | 1.148315 |
| C7 | C8 | 1.504075 |
| C7 | C9 | 1.516399 |
| C7 | C11 | 1.509503 |
| C7 | C10 | 1.509924 |
| C8 | C12 | 1.468114 |
| C8 | C9 | 1.515279 |
| C8 | H29 | 1.083059 |
| C9 | H30 | 1.084594 |
| C9 | C13 | 1.474982 |
| C10 | H32 | 1.091188 |
| C10 | H31 | 1.091677 |
| C10 | H33 | 1.087173 |
| C11 | H36 | 1.091485 |
| C11 | H34 | 1.089250 |
| C11 | H35 | 1.091686 |
| C12 | C14 | 1.326922 |
| C12 | H37 | 1.083676 |
| C15 | C16 | 1.509202 |
| C15 | C17 | 1.463623 |
| C15 | H38 | 1.094284 |
| C16 | C18 | 1.386841 |
| C16 | C19 | 1.391005 |
| C18 | C20 | 1.389351 |
| C18 | H39 | 1.082671 |
| C19 | H40 | 1.083325 |
| C19 | C21 | 1.385249 |
| C20 | C22 | 1.387270 |
| C21 | H41 | 1.081962 |
| C21 | C22 | 1.387261 |
| C22 | H42 | 1.082700 |
| C23 | C24 | 1.387447 |
| C23 | C25 | 1.390485 |
| C24 | H43 | 1.083151 |
| C24 | C26 | 1.387612 |
| C25 | H44 | 1.083055 |
| C25 | C27 | 1.387357 |
| C26 | H45 | 1.082488 |
| C26 | C28 | 1.388186 |
| C27 | C28 | 1.388650 |
| C27 | H46 | 1.082572 |
| C28 | H47 | 1.082089 |
Solvation input
| CPCM Dielectric | -0.03149346Eh |
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 | -2050.68409073 | Eh |
| Nuclear Repulsion | 2765.98173370 | Eh |
| Electronic Energy | -4816.66582444 | Eh |
| One Electron Energy | -8307.05873511 | Eh |
| Two Electron Energy | 3490.39291067 | Eh |
| Potential Energy | -4095.14967779 | Eh |
| Kinetic Energy | 2044.46558706 | Eh |
| Virial Ratio | 2.00304163 | |
| Dispersion correction | -0.025612655 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.36995 | -1.87494 | -1.50500 |
| y | 38.63604 | -37.01062 | 1.62541 |
| z | -4.26439 | 3.42716 | -0.83723 |
| μ [Debye] | 6.01925 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68409073 | Eh |
| Final Single Point Energy | -2050.70970339 | |
| CPCM Dielectric | -0.03149346 | Eh |
| Nuclear Repulsion | 2765.9817337 | Eh |
| Dispersion correction | -0.025612655 | Eh |
Report data
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