GENERAL INFO
| Title: | Cypermethrin_zeta_CONF240_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458113 |
| 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 | 1.721449 |
| Cl2 | C14 | 1.722986 |
| O3 | C13 | 1.343743 |
| O3 | C15 | 1.428345 |
| O4 | C13 | 1.203661 |
| O5 | C20 | 1.363889 |
| O5 | C23 | 1.368383 |
| N6 | C17 | 1.148222 |
| C7 | C8 | 1.502775 |
| C7 | C11 | 1.508987 |
| C7 | C10 | 1.509118 |
| C7 | C9 | 1.518566 |
| C8 | C12 | 1.468327 |
| C8 | H29 | 1.084104 |
| C8 | C9 | 1.512820 |
| C9 | H30 | 1.084317 |
| C9 | C13 | 1.473291 |
| C10 | H31 | 1.091991 |
| C10 | H32 | 1.091305 |
| C10 | H33 | 1.087668 |
| C11 | H34 | 1.091402 |
| C11 | H35 | 1.089282 |
| C11 | H36 | 1.091724 |
| C12 | C14 | 1.327030 |
| C12 | H37 | 1.083516 |
| C15 | C17 | 1.463433 |
| C15 | C16 | 1.508630 |
| C15 | H38 | 1.093661 |
| C16 | C19 | 1.389656 |
| C16 | C18 | 1.389396 |
| C18 | H39 | 1.083012 |
| C18 | C20 | 1.386982 |
| C19 | C21 | 1.386529 |
| C19 | H40 | 1.083121 |
| C20 | C22 | 1.389340 |
| C21 | H41 | 1.081875 |
| C21 | C22 | 1.385979 |
| C22 | H42 | 1.082774 |
| C23 | C25 | 1.388272 |
| C23 | C24 | 1.390120 |
| C24 | H43 | 1.082895 |
| C24 | C26 | 1.388011 |
| C25 | H44 | 1.083000 |
| C25 | C27 | 1.387257 |
| C26 | H45 | 1.082440 |
| C26 | C28 | 1.388211 |
| C27 | H46 | 1.082380 |
| C27 | C28 | 1.388475 |
| C28 | H47 | 1.081979 |
Solvation input
| CPCM Dielectric | -0.02988779Eh |
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 | -2050.68635977 | Eh |
| Nuclear Repulsion | 2695.62002764 | Eh |
| Electronic Energy | -4746.30638741 | Eh |
| One Electron Energy | -8166.22764871 | Eh |
| Two Electron Energy | 3419.92126129 | Eh |
| Potential Energy | -4095.14652865 | Eh |
| Kinetic Energy | 2044.46016888 | Eh |
| Virial Ratio | 2.00304540 | |
| Dispersion correction | -0.023565660 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.71047 | -3.11720 | -1.40673 |
| y | -41.26644 | 39.27189 | -1.99456 |
| z | -8.24730 | 6.96140 | -1.28590 |
| μ [Debye] | 7.01218 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68635977 | Eh |
| Final Single Point Energy | -2050.70992543 | |
| CPCM Dielectric | -0.02988779 | Eh |
| Nuclear Repulsion | 2695.62002764 | Eh |
| Dispersion correction | -0.023565660 | Eh |
Report data
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