GENERAL INFO
| Title: | Cypermethrin_zeta_CONF61_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458184 |
| 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 | 1.721625 |
| Cl2 | C14 | 1.722609 |
| O3 | C15 | 1.420754 |
| O3 | C13 | 1.340125 |
| O4 | C13 | 1.204664 |
| O5 | C20 | 1.362423 |
| O5 | C23 | 1.367337 |
| N6 | C17 | 1.148303 |
| C7 | C8 | 1.497471 |
| C7 | C11 | 1.511322 |
| C7 | C9 | 1.513216 |
| C7 | C10 | 1.510978 |
| C8 | H29 | 1.083625 |
| C8 | C12 | 1.466716 |
| C8 | C9 | 1.529147 |
| C9 | C13 | 1.472350 |
| C9 | H30 | 1.084010 |
| C10 | H32 | 1.091625 |
| C10 | H31 | 1.091344 |
| C10 | H33 | 1.086738 |
| C11 | H35 | 1.091324 |
| C11 | H34 | 1.091423 |
| C11 | H36 | 1.089610 |
| C12 | H37 | 1.083454 |
| C12 | C14 | 1.327685 |
| C15 | C17 | 1.464357 |
| C15 | H38 | 1.094597 |
| C15 | C16 | 1.510211 |
| C16 | C18 | 1.389835 |
| C16 | C19 | 1.386121 |
| C18 | C20 | 1.385228 |
| C18 | H39 | 1.083881 |
| C19 | H40 | 1.082397 |
| C19 | C21 | 1.388456 |
| C20 | C22 | 1.391508 |
| C21 | C22 | 1.385225 |
| C21 | H41 | 1.081878 |
| C22 | H42 | 1.082641 |
| C23 | C25 | 1.388256 |
| C23 | C24 | 1.389696 |
| C24 | C26 | 1.387878 |
| C24 | H43 | 1.082455 |
| C25 | H44 | 1.082964 |
| C25 | C27 | 1.386826 |
| C26 | C28 | 1.388169 |
| C26 | H45 | 1.082437 |
| C27 | C28 | 1.388232 |
| C27 | H46 | 1.082426 |
| C28 | H47 | 1.081976 |
Solvation input
| CPCM Dielectric | -0.03204287Eh |
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 | -2050.68273323 | Eh |
| Nuclear Repulsion | 2889.95911205 | Eh |
| Electronic Energy | -4940.64184529 | Eh |
| One Electron Energy | -8555.46077041 | Eh |
| Two Electron Energy | 3614.81892513 | Eh |
| Potential Energy | -4095.15733771 | Eh |
| Kinetic Energy | 2044.47460447 | Eh |
| Virial Ratio | 2.00303654 | |
| Dispersion correction | -0.027049858 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.55015 | -10.33170 | -0.78155 |
| y | 7.99531 | -7.50775 | 0.48756 |
| z | 1.04779 | 0.22763 | 1.27542 |
| μ [Debye] | 3.99899 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68273323 | Eh |
| Final Single Point Energy | -2050.70978309 | |
| CPCM Dielectric | -0.03204287 | Eh |
| Nuclear Repulsion | 2889.95911205 | Eh |
| Dispersion correction | -0.027049858 | Eh |
Report data
This HTML file
