GENERAL INFO
| Title: | Cypermethrin_theta_CONF49_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457759 |
| 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 | 1.721641 |
| Cl2 | C14 | 1.722915 |
| O3 | C13 | 1.342873 |
| O3 | C15 | 1.423221 |
| O4 | C13 | 1.203501 |
| O5 | C23 | 1.368270 |
| O5 | C20 | 1.361572 |
| N6 | C17 | 1.148551 |
| C7 | C9 | 1.517942 |
| C7 | C8 | 1.502452 |
| C7 | C11 | 1.508853 |
| C7 | C10 | 1.508681 |
| C8 | C9 | 1.512953 |
| C8 | H29 | 1.083956 |
| C8 | C12 | 1.467657 |
| C9 | C13 | 1.472918 |
| C9 | H30 | 1.084311 |
| C10 | H32 | 1.091596 |
| C10 | H33 | 1.088255 |
| C10 | H31 | 1.092020 |
| C11 | H35 | 1.089423 |
| C11 | H36 | 1.091670 |
| C11 | H34 | 1.091468 |
| C12 | H37 | 1.083546 |
| C12 | C14 | 1.326941 |
| C15 | C16 | 1.510920 |
| C15 | H38 | 1.094855 |
| C15 | C17 | 1.464386 |
| C16 | C18 | 1.386388 |
| C16 | C19 | 1.389651 |
| C18 | H39 | 1.082917 |
| C18 | C20 | 1.389393 |
| C19 | H40 | 1.083115 |
| C19 | C21 | 1.385808 |
| C20 | C22 | 1.388432 |
| C21 | H41 | 1.081957 |
| C21 | C22 | 1.386253 |
| C22 | H42 | 1.082756 |
| C23 | C24 | 1.388515 |
| C23 | C25 | 1.390125 |
| C24 | H43 | 1.082857 |
| C24 | C26 | 1.386927 |
| C25 | C27 | 1.388214 |
| C25 | H44 | 1.082920 |
| C26 | C28 | 1.388141 |
| C26 | H45 | 1.082406 |
| C27 | C28 | 1.388186 |
| C27 | H46 | 1.082407 |
| C28 | H47 | 1.082036 |
Solvation input
| CPCM Dielectric | -0.03092377Eh |
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 | -2050.68618897 | Eh |
| Nuclear Repulsion | 2733.32072844 | Eh |
| Electronic Energy | -4784.00691741 | Eh |
| One Electron Energy | -8241.85080012 | Eh |
| Two Electron Energy | 3457.84388271 | Eh |
| Potential Energy | -4095.15468686 | Eh |
| Kinetic Energy | 2044.46849790 | Eh |
| Virial Ratio | 2.00304123 | |
| Dispersion correction | -0.024227033 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.99251 | 16.52745 | 0.53495 |
| y | 22.51304 | -22.42756 | 0.08548 |
| z | -15.20739 | 13.74271 | -1.46467 |
| μ [Debye] | 3.96939 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68618897 | Eh |
| Final Single Point Energy | -2050.710416 | |
| CPCM Dielectric | -0.03092377 | Eh |
| Nuclear Repulsion | 2733.32072844 | Eh |
| Dispersion correction | -0.024227033 | Eh |
Report data
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