GENERAL INFO
| Title: | Cypermethrin_beta_CONF322_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457272 |
| 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 | 1.721314 |
| Cl2 | C14 | 1.722970 |
| O3 | C13 | 1.343000 |
| O3 | C15 | 1.421035 |
| O4 | C13 | 1.202946 |
| O5 | C23 | 1.372676 |
| O5 | C20 | 1.360210 |
| N6 | C17 | 1.148300 |
| C7 | C8 | 1.504125 |
| C7 | C10 | 1.507804 |
| C7 | C11 | 1.508365 |
| C7 | C9 | 1.517111 |
| C8 | H29 | 1.084552 |
| C8 | C9 | 1.509142 |
| C8 | C12 | 1.469722 |
| C9 | H30 | 1.084842 |
| C9 | C13 | 1.474592 |
| C10 | H31 | 1.088393 |
| C10 | H32 | 1.091830 |
| C10 | H33 | 1.091518 |
| C11 | H34 | 1.091705 |
| C11 | H36 | 1.089429 |
| C11 | H35 | 1.091431 |
| C12 | H37 | 1.083852 |
| C12 | C14 | 1.326488 |
| C15 | C16 | 1.510528 |
| C15 | H38 | 1.094853 |
| C15 | C17 | 1.464925 |
| C16 | C18 | 1.384677 |
| C16 | C19 | 1.391125 |
| C18 | H39 | 1.083689 |
| C18 | C20 | 1.390930 |
| C19 | C21 | 1.384320 |
| C19 | H40 | 1.082812 |
| C20 | C22 | 1.388743 |
| C21 | C22 | 1.388472 |
| C21 | H41 | 1.082023 |
| C22 | H42 | 1.082304 |
| C23 | C25 | 1.388715 |
| C23 | C24 | 1.385628 |
| C24 | H43 | 1.082889 |
| C24 | C26 | 1.388762 |
| C25 | C27 | 1.386843 |
| C25 | H44 | 1.083206 |
| C26 | H45 | 1.082315 |
| C26 | C28 | 1.387490 |
| C27 | H46 | 1.082381 |
| C27 | C28 | 1.389373 |
| C28 | H47 | 1.082063 |
Solvation input
| CPCM Dielectric | -0.03153885Eh |
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 | -2050.68660299 | Eh |
| Nuclear Repulsion | 2650.66367395 | Eh |
| Electronic Energy | -4701.35027694 | Eh |
| One Electron Energy | -8076.75603725 | Eh |
| Two Electron Energy | 3375.40576031 | Eh |
| Potential Energy | -4095.15827550 | Eh |
| Kinetic Energy | 2044.47167251 | Eh |
| Virial Ratio | 2.00303987 | |
| Dispersion correction | -0.022688553 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.51145 | -22.23086 | -0.71941 |
| y | 7.41517 | -7.02992 | 0.38525 |
| z | 5.94521 | -6.47561 | -0.53040 |
| μ [Debye] | 2.47391 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68660299 | Eh |
| Final Single Point Energy | -2050.70929155 | |
| CPCM Dielectric | -0.03153885 | Eh |
| Nuclear Repulsion | 2650.66367395 | Eh |
| Dispersion correction | -0.022688553 | Eh |
Report data
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