GENERAL INFO
| Title: | Cypermethrin_zeta_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458193 |
| 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 | 1.721329 |
| Cl2 | C14 | 1.723102 |
| O3 | C15 | 1.412501 |
| O3 | C13 | 1.347530 |
| O4 | C13 | 1.202010 |
| O5 | C23 | 1.370638 |
| O5 | C20 | 1.360029 |
| N6 | C17 | 1.148341 |
| C7 | C9 | 1.518946 |
| C7 | C10 | 1.508082 |
| C7 | C8 | 1.502171 |
| C7 | C11 | 1.509072 |
| C8 | C9 | 1.513206 |
| C8 | H29 | 1.084207 |
| C8 | C12 | 1.468255 |
| C9 | C13 | 1.472521 |
| C9 | H30 | 1.084247 |
| C10 | H31 | 1.091670 |
| C10 | H33 | 1.092002 |
| C10 | H32 | 1.087983 |
| C11 | H35 | 1.091626 |
| C11 | H34 | 1.091640 |
| C11 | H36 | 1.089325 |
| C12 | C14 | 1.326858 |
| C12 | H37 | 1.083552 |
| C15 | H38 | 1.095790 |
| C15 | C17 | 1.466167 |
| C15 | C16 | 1.518337 |
| C16 | C19 | 1.388564 |
| C16 | C18 | 1.387641 |
| C18 | H39 | 1.081450 |
| C18 | C20 | 1.391369 |
| C19 | H40 | 1.083318 |
| C19 | C21 | 1.385998 |
| C20 | C22 | 1.389394 |
| C21 | H41 | 1.082015 |
| C21 | C22 | 1.384533 |
| C22 | H42 | 1.082721 |
| C23 | C25 | 1.388978 |
| C23 | C24 | 1.386728 |
| C24 | C26 | 1.388098 |
| C24 | H43 | 1.082893 |
| C25 | H44 | 1.083167 |
| C25 | C27 | 1.387175 |
| C26 | C28 | 1.387632 |
| C26 | H45 | 1.082351 |
| C27 | C28 | 1.389229 |
| C27 | H46 | 1.082317 |
| C28 | H47 | 1.082074 |
Solvation input
| CPCM Dielectric | -0.03101560Eh |
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 | -2050.68558480 | Eh |
| Nuclear Repulsion | 2799.74514385 | Eh |
| Electronic Energy | -4850.43072864 | Eh |
| One Electron Energy | -8374.22863192 | Eh |
| Two Electron Energy | 3523.79790328 | Eh |
| Potential Energy | -4095.13931499 | Eh |
| Kinetic Energy | 2044.45373020 | Eh |
| Virial Ratio | 2.00304818 | |
| Dispersion correction | -0.026835905 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.20064 | -5.37593 | -1.17529 |
| y | -34.88333 | 33.65324 | -1.23009 |
| z | 7.63301 | -6.85220 | 0.78082 |
| μ [Debye] | 4.75805 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6855848 | Eh |
| Final Single Point Energy | -2050.7124207 | |
| CPCM Dielectric | -0.0310156 | Eh |
| Nuclear Repulsion | 2799.74514385 | Eh |
| Dispersion correction | -0.026835905 | Eh |
Report data
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