GENERAL INFO
| Title: | Cypermethrin_zeta_CONF241_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458114 |
| 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 | 1.721001 |
| Cl2 | C14 | 1.723031 |
| O3 | C15 | 1.419667 |
| O3 | C13 | 1.342923 |
| O4 | C13 | 1.203415 |
| O5 | C23 | 1.372239 |
| O5 | C20 | 1.360897 |
| N6 | C17 | 1.148960 |
| C7 | C8 | 1.504320 |
| C7 | C11 | 1.508560 |
| C7 | C9 | 1.515079 |
| C7 | C10 | 1.508361 |
| C8 | C12 | 1.468453 |
| C8 | H29 | 1.084213 |
| C8 | C9 | 1.511717 |
| C9 | H30 | 1.084744 |
| C9 | C13 | 1.473790 |
| C10 | H32 | 1.091345 |
| C10 | H31 | 1.091843 |
| C10 | H33 | 1.088678 |
| C11 | H34 | 1.089315 |
| C11 | H36 | 1.091478 |
| C11 | H35 | 1.091632 |
| C12 | H37 | 1.083520 |
| C12 | C14 | 1.327030 |
| C15 | C16 | 1.507385 |
| C15 | H38 | 1.093899 |
| C15 | C17 | 1.469269 |
| C16 | C18 | 1.389019 |
| C16 | C19 | 1.387229 |
| C18 | C20 | 1.387135 |
| C18 | H39 | 1.083898 |
| C19 | C21 | 1.387558 |
| C19 | H40 | 1.082536 |
| C20 | C22 | 1.391875 |
| C21 | H41 | 1.081907 |
| C21 | C22 | 1.385194 |
| C22 | H42 | 1.082364 |
| C23 | C24 | 1.385856 |
| C23 | C25 | 1.388883 |
| C24 | C26 | 1.388523 |
| C24 | H43 | 1.082851 |
| C25 | C27 | 1.386919 |
| C25 | H44 | 1.083305 |
| C26 | C28 | 1.387536 |
| C26 | H45 | 1.082362 |
| C27 | H46 | 1.082371 |
| C27 | C28 | 1.389228 |
| C28 | H47 | 1.082057 |
Solvation input
| CPCM Dielectric | -0.03354130Eh |
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 | -2050.68744233 | Eh |
| Nuclear Repulsion | 2619.08946409 | Eh |
| Electronic Energy | -4669.77690642 | Eh |
| One Electron Energy | -8013.68501629 | Eh |
| Two Electron Energy | 3343.90810987 | Eh |
| Potential Energy | -4095.15919654 | Eh |
| Kinetic Energy | 2044.47175420 | Eh |
| Virial Ratio | 2.00304024 | |
| Dispersion correction | -0.022141155 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.78789 | -14.69243 | 0.09545 |
| y | -27.30319 | 26.08269 | -1.22050 |
| z | 30.54467 | -27.03192 | 3.51274 |
| μ [Debye] | 9.45538 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68744233 | Eh |
| Final Single Point Energy | -2050.70958349 | |
| CPCM Dielectric | -0.0335413 | Eh |
| Nuclear Repulsion | 2619.08946409 | Eh |
| Dispersion correction | -0.022141155 | Eh |
Report data
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