GENERAL INFO
| Title: | Cypermethrin_theta_CONF316_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457730 |
| 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 | 1.719349 |
| Cl2 | C14 | 1.720560 |
| O3 | C15 | 1.422145 |
| O3 | C13 | 1.344385 |
| O4 | C13 | 1.204358 |
| O5 | C23 | 1.368310 |
| O5 | C20 | 1.360863 |
| N6 | C17 | 1.148328 |
| C7 | C9 | 1.523245 |
| C7 | C11 | 1.509317 |
| C7 | C8 | 1.489674 |
| C7 | C10 | 1.507916 |
| C8 | C9 | 1.511951 |
| C8 | C12 | 1.479705 |
| C8 | H29 | 1.087780 |
| C9 | C13 | 1.469904 |
| C9 | H30 | 1.083877 |
| C10 | H31 | 1.092259 |
| C10 | H32 | 1.087867 |
| C10 | H33 | 1.091567 |
| C11 | H34 | 1.090635 |
| C11 | H35 | 1.091912 |
| C11 | H36 | 1.091351 |
| C12 | C14 | 1.325029 |
| C12 | H37 | 1.084311 |
| C15 | C16 | 1.510322 |
| C15 | H38 | 1.094896 |
| C15 | C17 | 1.465278 |
| C16 | C19 | 1.390447 |
| C16 | C18 | 1.387241 |
| C18 | C20 | 1.390515 |
| C18 | H39 | 1.083094 |
| C19 | C21 | 1.385033 |
| C19 | H40 | 1.083053 |
| C20 | C22 | 1.388095 |
| C21 | C22 | 1.386147 |
| C21 | H41 | 1.081911 |
| C22 | H42 | 1.082762 |
| C23 | C24 | 1.389459 |
| C23 | C25 | 1.387487 |
| C24 | H43 | 1.082879 |
| C24 | C26 | 1.387716 |
| C25 | C27 | 1.387195 |
| C25 | H44 | 1.082711 |
| C26 | H45 | 1.082353 |
| C26 | C28 | 1.388430 |
| C27 | H46 | 1.082309 |
| C27 | C28 | 1.387791 |
| C28 | H47 | 1.081985 |
Solvation input
| CPCM Dielectric | -0.03002147Eh |
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 | -2050.68449346 | Eh |
| Nuclear Repulsion | 2726.37539857 | Eh |
| Electronic Energy | -4777.05989202 | Eh |
| One Electron Energy | -8228.42506945 | Eh |
| Two Electron Energy | 3451.36517743 | Eh |
| Potential Energy | -4095.16483060 | Eh |
| Kinetic Energy | 2044.48033714 | Eh |
| Virial Ratio | 2.00303459 | |
| Dispersion correction | -0.023996003 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.02738 | 2.96858 | 0.94120 |
| y | 30.09349 | -29.74617 | 0.34732 |
| z | -20.11753 | 18.24402 | -1.87350 |
| μ [Debye] | 5.40185 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68449346 | Eh |
| Final Single Point Energy | -2050.70848946 | |
| CPCM Dielectric | -0.03002147 | Eh |
| Nuclear Repulsion | 2726.37539857 | Eh |
| Dispersion correction | -0.023996003 | Eh |
Report data
This HTML file
