GENERAL INFO
| Title: | Cypermethrin_zeta_CONF62_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458185 |
| 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 | 1.721578 |
| Cl2 | C14 | 1.722953 |
| O3 | C15 | 1.421338 |
| O3 | C13 | 1.343065 |
| O4 | C13 | 1.203126 |
| O5 | C20 | 1.360586 |
| O5 | C23 | 1.368989 |
| N6 | C17 | 1.147837 |
| C7 | C11 | 1.509214 |
| C7 | C8 | 1.502465 |
| C7 | C9 | 1.517670 |
| C7 | C10 | 1.508935 |
| C8 | H29 | 1.083986 |
| C8 | C12 | 1.467957 |
| C8 | C9 | 1.513490 |
| C9 | H30 | 1.084461 |
| C9 | C13 | 1.473229 |
| C10 | H31 | 1.091758 |
| C10 | H32 | 1.091171 |
| C10 | H33 | 1.087779 |
| C11 | H36 | 1.089351 |
| C11 | H34 | 1.091544 |
| C11 | H35 | 1.091250 |
| C12 | H37 | 1.083597 |
| C12 | C14 | 1.326784 |
| C15 | C16 | 1.511882 |
| C15 | C17 | 1.464681 |
| C15 | H38 | 1.095130 |
| C16 | C19 | 1.389120 |
| C16 | C18 | 1.386738 |
| C18 | H39 | 1.083179 |
| C18 | C20 | 1.389818 |
| C19 | H40 | 1.082771 |
| C19 | C21 | 1.385861 |
| C20 | C22 | 1.388821 |
| C21 | H41 | 1.081964 |
| C21 | C22 | 1.385480 |
| C22 | H42 | 1.082685 |
| C23 | C24 | 1.387680 |
| C23 | C25 | 1.389710 |
| C24 | H43 | 1.083022 |
| C24 | C26 | 1.387341 |
| C25 | C27 | 1.387717 |
| C25 | H44 | 1.083023 |
| C26 | C28 | 1.387878 |
| C26 | H45 | 1.082489 |
| C27 | C28 | 1.388670 |
| C27 | H46 | 1.082368 |
| C28 | H47 | 1.082100 |
Solvation input
| CPCM Dielectric | -0.03137236Eh |
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 | -2050.68634483 | Eh |
| Nuclear Repulsion | 2715.32939678 | Eh |
| Electronic Energy | -4766.01574161 | Eh |
| One Electron Energy | -8205.89641862 | Eh |
| Two Electron Energy | 3439.88067701 | Eh |
| Potential Energy | -4095.16187780 | Eh |
| Kinetic Energy | 2044.47553297 | Eh |
| Virial Ratio | 2.00303785 | |
| Dispersion correction | -0.023920789 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.82572 | -18.27574 | -0.45002 |
| y | -23.40595 | 23.27021 | -0.13574 |
| z | -12.65827 | 11.26308 | -1.39519 |
| μ [Debye] | 3.74213 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68634483 | Eh |
| Final Single Point Energy | -2050.71026562 | |
| CPCM Dielectric | -0.03137236 | Eh |
| Nuclear Repulsion | 2715.32939678 | Eh |
| Dispersion correction | -0.023920789 | Eh |
Report data
This HTML file
