GENERAL INFO
| Title: | Cypermethrin_beta_CONF121_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457172 |
| 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 | 1.721330 |
| Cl2 | C14 | 1.719226 |
| O3 | C13 | 1.345340 |
| O3 | C15 | 1.426745 |
| O4 | C13 | 1.204505 |
| O5 | C23 | 1.370214 |
| O5 | C20 | 1.362866 |
| N6 | C17 | 1.148088 |
| C7 | C8 | 1.486896 |
| C7 | C10 | 1.508368 |
| C7 | C11 | 1.509570 |
| C7 | C9 | 1.520983 |
| C8 | C12 | 1.478611 |
| C8 | H29 | 1.087419 |
| C8 | C9 | 1.519302 |
| C9 | H30 | 1.083792 |
| C9 | C13 | 1.469833 |
| C10 | H33 | 1.087238 |
| C10 | H31 | 1.091570 |
| C10 | H32 | 1.091344 |
| C11 | H34 | 1.091737 |
| C11 | H35 | 1.091225 |
| C11 | H36 | 1.090579 |
| C12 | C14 | 1.325949 |
| C12 | H37 | 1.084127 |
| C15 | C16 | 1.509933 |
| C15 | H38 | 1.093871 |
| C15 | C17 | 1.463411 |
| C16 | C18 | 1.386999 |
| C16 | C19 | 1.390785 |
| C18 | C20 | 1.388782 |
| C18 | H39 | 1.082972 |
| C19 | H40 | 1.083074 |
| C19 | C21 | 1.384911 |
| C20 | C22 | 1.388969 |
| C21 | H41 | 1.081933 |
| C21 | C22 | 1.387223 |
| C22 | H42 | 1.082395 |
| C23 | C24 | 1.387108 |
| C23 | C25 | 1.389973 |
| C24 | H43 | 1.082913 |
| C24 | C26 | 1.387853 |
| C25 | H44 | 1.083072 |
| C25 | C27 | 1.387144 |
| C26 | H45 | 1.082406 |
| C26 | C28 | 1.387777 |
| C27 | C28 | 1.388734 |
| C27 | H46 | 1.082464 |
| C28 | H47 | 1.082111 |
Solvation input
| CPCM Dielectric | -0.02843867Eh |
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 | -2050.68288662 | Eh |
| Nuclear Repulsion | 2869.88659029 | Eh |
| Electronic Energy | -4920.56947690 | Eh |
| One Electron Energy | -8515.48537725 | Eh |
| Two Electron Energy | 3594.91590035 | Eh |
| Potential Energy | -4095.16131746 | Eh |
| Kinetic Energy | 2044.47843085 | Eh |
| Virial Ratio | 2.00303474 | |
| Dispersion correction | -0.026779511 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.42788 | -0.79694 | -2.22482 |
| y | -6.24197 | 6.17279 | -0.06918 |
| z | 15.42526 | -15.21326 | 0.21200 |
| μ [Debye] | 5.68337 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68288662 | Eh |
| Final Single Point Energy | -2050.70966613 | |
| CPCM Dielectric | -0.02843867 | Eh |
| Nuclear Repulsion | 2869.88659029 | Eh |
| Dispersion correction | -0.026779511 | Eh |
Report data
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