GENERAL INFO
| Title: | Cypermethrin_zeta_CONF205_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458258 |
| 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 | 1.721410 |
| Cl2 | C14 | 1.722697 |
| O3 | C13 | 1.344370 |
| O3 | C15 | 1.426312 |
| O4 | C13 | 1.205158 |
| O5 | C23 | 1.375625 |
| O5 | C20 | 1.367218 |
| N6 | C17 | 1.149761 |
| C7 | C11 | 1.509795 |
| C7 | C9 | 1.516748 |
| C7 | C8 | 1.499367 |
| C7 | C10 | 1.509191 |
| C8 | C12 | 1.467367 |
| C8 | H29 | 1.083950 |
| C8 | C9 | 1.520860 |
| C9 | C13 | 1.470553 |
| C9 | H30 | 1.083760 |
| C10 | H33 | 1.090647 |
| C10 | H32 | 1.091008 |
| C10 | H31 | 1.086528 |
| C11 | H34 | 1.088689 |
| C11 | H35 | 1.090927 |
| C11 | H36 | 1.090704 |
| C12 | C14 | 1.326686 |
| C12 | H37 | 1.083489 |
| C15 | C16 | 1.508494 |
| C15 | H38 | 1.093798 |
| C15 | C17 | 1.463173 |
| C16 | C19 | 1.390718 |
| C16 | C18 | 1.387018 |
| C18 | C20 | 1.388610 |
| C18 | H39 | 1.083172 |
| C19 | H40 | 1.083128 |
| C19 | C21 | 1.385050 |
| C20 | C22 | 1.388608 |
| C21 | C22 | 1.387529 |
| C21 | H41 | 1.081591 |
| C22 | H42 | 1.082271 |
| C23 | C24 | 1.386622 |
| C23 | C25 | 1.389507 |
| C24 | C26 | 1.388349 |
| C24 | H43 | 1.082721 |
| C25 | H44 | 1.082847 |
| C25 | C27 | 1.387213 |
| C26 | H45 | 1.082102 |
| C26 | C28 | 1.387727 |
| C27 | C28 | 1.389094 |
| C27 | H46 | 1.082118 |
| C28 | H47 | 1.081761 |
Solvation input
| CPCM Dielectric | -0.03600269Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.67300266 | Eh |
| Nuclear Repulsion | 2665.20370133 | Eh |
| Electronic Energy | -4715.87670399 | Eh |
| One Electron Energy | -8105.74439289 | Eh |
| Two Electron Energy | 3389.86768889 | Eh |
| Potential Energy | -4095.12549112 | Eh |
| Kinetic Energy | 2044.45248845 | Eh |
| Virial Ratio | 2.00304263 | |
| Dispersion correction | -0.022794390 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.57865 | 0.94537 | -1.63328 |
| y | -42.41151 | 40.59364 | -1.81788 |
| z | -9.34397 | 7.92118 | -1.42279 |
| μ [Debye] | 7.18778 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67300266 | Eh |
| Final Single Point Energy | -2050.69579705 | |
| CPCM Dielectric | -0.03600269 | Eh |
| Nuclear Repulsion | 2665.20370133 | Eh |
| Dispersion correction | -0.022794390 | Eh |
Report data
This HTML file
