GENERAL INFO
| Title: | Cypermethrin_theta_CONF141_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421509 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721636 |
| Cl2 | C14 | 1.722751 |
| O3 | C15 | 1.419472 |
| O3 | C13 | 1.344268 |
| O4 | C13 | 1.203307 |
| O5 | C23 | 1.370288 |
| O5 | C20 | 1.361917 |
| N6 | C17 | 1.148291 |
| C7 | C10 | 1.509377 |
| C7 | C11 | 1.509411 |
| C7 | C9 | 1.518009 |
| C7 | C8 | 1.500771 |
| C8 | C12 | 1.467236 |
| C8 | H29 | 1.083919 |
| C8 | C9 | 1.516873 |
| C9 | C13 | 1.472271 |
| C9 | H30 | 1.084172 |
| C10 | H32 | 1.087457 |
| C10 | H31 | 1.091255 |
| C10 | H33 | 1.091795 |
| C11 | H35 | 1.091623 |
| C11 | H34 | 1.089455 |
| C11 | H36 | 1.091396 |
| C12 | C14 | 1.326907 |
| C12 | H37 | 1.083406 |
| C15 | H38 | 1.095405 |
| C15 | C17 | 1.464493 |
| C15 | C16 | 1.512364 |
| C16 | C19 | 1.389664 |
| C16 | C18 | 1.385392 |
| C18 | H39 | 1.083723 |
| C18 | C20 | 1.388725 |
| C19 | C21 | 1.385953 |
| C19 | H40 | 1.082384 |
| C20 | C22 | 1.389097 |
| C21 | H41 | 1.081987 |
| C21 | C22 | 1.387193 |
| C22 | H42 | 1.082407 |
| C23 | C25 | 1.389436 |
| C23 | C24 | 1.386539 |
| C24 | C26 | 1.387947 |
| C24 | H43 | 1.082629 |
| C25 | C27 | 1.386985 |
| C25 | H44 | 1.082876 |
| C26 | H45 | 1.082179 |
| C26 | C28 | 1.387326 |
| C27 | C28 | 1.388711 |
| C27 | H46 | 1.082188 |
| C28 | H47 | 1.082036 |
Solvation input
| CPCM Dielectric | -0.03208137Eh |
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 | -2050.68667214 | Eh |
| Nuclear Repulsion | 2648.94027864 | Eh |
| Electronic Energy | -4699.62695079 | Eh |
| One Electron Energy | -8073.29289555 | Eh |
| Two Electron Energy | 3373.66594477 | Eh |
| Potential Energy | -4095.16466917 | Eh |
| Kinetic Energy | 2044.47799703 | Eh |
| Virial Ratio | 2.00303680 | |
| Dispersion correction | -0.023199662 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.71998 | 6.56632 | 0.84634 |
| y | 39.48900 | -38.44506 | 1.04394 |
| z | -17.17264 | 15.39554 | -1.77710 |
| μ [Debye] | 5.66325 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68667214 | Eh |
| Final Single Point Energy | -2050.7098718 | |
| CPCM Dielectric | -0.03208137 | Eh |
| Nuclear Repulsion | 2648.94027864 | Eh |
| Dispersion correction | -0.023199662 | Eh |
Report data
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