GENERAL INFO
| Title: | Cypermethrin_beta_CONF335_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457280 |
| 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 | 1.721752 |
| Cl2 | C14 | 1.723109 |
| O3 | C13 | 1.343184 |
| O3 | C15 | 1.427239 |
| O4 | C13 | 1.203455 |
| O5 | C23 | 1.370889 |
| O5 | C20 | 1.361285 |
| N6 | C17 | 1.148788 |
| C7 | C9 | 1.516766 |
| C7 | C10 | 1.508211 |
| C7 | C8 | 1.501526 |
| C7 | C11 | 1.509247 |
| C8 | C9 | 1.515037 |
| C8 | C12 | 1.467221 |
| C8 | H29 | 1.083868 |
| C9 | H30 | 1.084336 |
| C9 | C13 | 1.474538 |
| C10 | H31 | 1.091809 |
| C10 | H33 | 1.088183 |
| C10 | H32 | 1.091466 |
| C11 | H36 | 1.089510 |
| C11 | H35 | 1.091310 |
| C11 | H34 | 1.091535 |
| C12 | C14 | 1.327235 |
| C12 | H37 | 1.083526 |
| C15 | C16 | 1.507835 |
| C15 | H38 | 1.093463 |
| C15 | C17 | 1.464118 |
| C16 | C18 | 1.387305 |
| C16 | C19 | 1.390730 |
| C18 | C20 | 1.389524 |
| C18 | H39 | 1.083350 |
| C19 | H40 | 1.083055 |
| C19 | C21 | 1.384866 |
| C20 | C22 | 1.389131 |
| C21 | C22 | 1.387282 |
| C21 | H41 | 1.081894 |
| C22 | H42 | 1.082219 |
| C23 | C25 | 1.386287 |
| C23 | C24 | 1.389496 |
| C24 | C26 | 1.386834 |
| C24 | H43 | 1.082850 |
| C25 | H44 | 1.082764 |
| C25 | C27 | 1.388059 |
| C26 | C28 | 1.388752 |
| C26 | H45 | 1.082351 |
| C27 | H46 | 1.082092 |
| C27 | C28 | 1.387452 |
| C28 | H47 | 1.081977 |
Solvation input
| CPCM Dielectric | -0.02992121Eh |
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 | -2050.68678051 | Eh |
| Nuclear Repulsion | 2682.12249499 | Eh |
| Electronic Energy | -4732.80927550 | Eh |
| One Electron Energy | -8139.61021713 | Eh |
| Two Electron Energy | 3406.80094162 | Eh |
| Potential Energy | -4095.15437810 | Eh |
| Kinetic Energy | 2044.46759759 | Eh |
| Virial Ratio | 2.00304196 | |
| Dispersion correction | -0.022442075 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.15875 | -19.87265 | -0.71391 |
| y | 0.88362 | -0.35563 | 0.52800 |
| z | -0.10492 | -0.86308 | -0.96800 |
| μ [Debye] | 3.33883 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68678051 | Eh |
| Final Single Point Energy | -2050.70922259 | |
| CPCM Dielectric | -0.02992121 | Eh |
| Nuclear Repulsion | 2682.12249499 | Eh |
| Dispersion correction | -0.022442075 | Eh |
Report data
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