GENERAL INFO
| Title: | Cypermethrin_zeta_CONF360_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458157 |
| 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 | 1.719276 |
| Cl2 | C14 | 1.720065 |
| O3 | C13 | 1.347209 |
| O3 | C15 | 1.422991 |
| O4 | C13 | 1.203851 |
| O5 | C23 | 1.369862 |
| O5 | C20 | 1.361358 |
| N6 | C17 | 1.148553 |
| C7 | C11 | 1.509091 |
| C7 | C8 | 1.489163 |
| C7 | C10 | 1.507639 |
| C7 | C9 | 1.524175 |
| C8 | H29 | 1.087547 |
| C8 | C12 | 1.479589 |
| C8 | C9 | 1.510953 |
| C9 | H30 | 1.084084 |
| C9 | C13 | 1.471093 |
| C10 | H32 | 1.087860 |
| C10 | H33 | 1.091483 |
| C10 | H31 | 1.091617 |
| C11 | H34 | 1.091862 |
| C11 | H36 | 1.090625 |
| C11 | H35 | 1.091179 |
| C12 | C14 | 1.325093 |
| C12 | H37 | 1.084246 |
| C15 | C16 | 1.506236 |
| C15 | H38 | 1.093111 |
| C15 | C17 | 1.467011 |
| C16 | C19 | 1.390810 |
| C16 | C18 | 1.386314 |
| C18 | C20 | 1.389370 |
| C18 | H39 | 1.083671 |
| C19 | H40 | 1.083152 |
| C19 | C21 | 1.385213 |
| C20 | C22 | 1.388522 |
| C21 | C22 | 1.388263 |
| C21 | H41 | 1.082030 |
| C22 | H42 | 1.082414 |
| C23 | C25 | 1.387133 |
| C23 | C24 | 1.389527 |
| C24 | H43 | 1.083075 |
| C24 | C26 | 1.387420 |
| C25 | C27 | 1.387890 |
| C25 | H44 | 1.082982 |
| C26 | C28 | 1.388878 |
| C26 | H45 | 1.082423 |
| C27 | H46 | 1.082516 |
| C27 | C28 | 1.387772 |
| C28 | H47 | 1.082128 |
Solvation input
| CPCM Dielectric | -0.03033770Eh |
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 | -2050.68439164 | Eh |
| Nuclear Repulsion | 2672.76203749 | Eh |
| Electronic Energy | -4723.44642913 | Eh |
| One Electron Energy | -8121.11286395 | Eh |
| Two Electron Energy | 3397.66643482 | Eh |
| Potential Energy | -4095.15809678 | Eh |
| Kinetic Energy | 2044.47370515 | Eh |
| Virial Ratio | 2.00303779 | |
| Dispersion correction | -0.023154017 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.83021 | 15.87476 | -2.95545 |
| y | -33.72992 | 32.09332 | -1.63660 |
| z | 21.68503 | -20.84237 | 0.84266 |
| μ [Debye] | 8.85013 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68439164 | Eh |
| Final Single Point Energy | -2050.70754565 | |
| CPCM Dielectric | -0.0303377 | Eh |
| Nuclear Repulsion | 2672.76203749 | Eh |
| Dispersion correction | -0.023154017 | Eh |
Report data
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