GENERAL INFO
| Title: | Cypermethrin_beta_CONF115_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457166 |
| 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 | 1.721456 |
| Cl2 | C14 | 1.722610 |
| O3 | C13 | 1.342409 |
| O3 | C15 | 1.427084 |
| O4 | C13 | 1.203842 |
| O5 | C20 | 1.364194 |
| O5 | C23 | 1.369519 |
| N6 | C17 | 1.148270 |
| C7 | C8 | 1.503232 |
| C7 | C10 | 1.508552 |
| C7 | C11 | 1.508719 |
| C7 | C9 | 1.516626 |
| C8 | C12 | 1.468547 |
| C8 | C9 | 1.511474 |
| C8 | H29 | 1.084029 |
| C9 | C13 | 1.474918 |
| C9 | H30 | 1.084515 |
| C10 | H33 | 1.088451 |
| C10 | H31 | 1.091787 |
| C10 | H32 | 1.091597 |
| C11 | H36 | 1.091405 |
| C11 | H35 | 1.091748 |
| C11 | H34 | 1.089294 |
| C12 | H37 | 1.083676 |
| C12 | C14 | 1.327029 |
| C15 | C16 | 1.507645 |
| C15 | C17 | 1.464139 |
| C15 | H38 | 1.093414 |
| C16 | C19 | 1.389068 |
| C16 | C18 | 1.389604 |
| C18 | H39 | 1.084356 |
| C18 | C20 | 1.387356 |
| C19 | C21 | 1.387150 |
| C19 | H40 | 1.082121 |
| C20 | C22 | 1.388445 |
| C21 | H41 | 1.081883 |
| C21 | C22 | 1.385525 |
| C22 | H42 | 1.082775 |
| C23 | C24 | 1.389675 |
| C23 | C25 | 1.387625 |
| C24 | H43 | 1.082869 |
| C24 | C26 | 1.387425 |
| C25 | C27 | 1.387552 |
| C25 | H44 | 1.082838 |
| C26 | H45 | 1.082382 |
| C26 | C28 | 1.388282 |
| C27 | C28 | 1.387928 |
| C27 | H46 | 1.082439 |
| C28 | H47 | 1.081999 |
Solvation input
| CPCM Dielectric | -0.02997234Eh |
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 | -2050.68640578 | Eh |
| Nuclear Repulsion | 2676.78578491 | Eh |
| Electronic Energy | -4727.47219069 | Eh |
| One Electron Energy | -8129.06064530 | Eh |
| Two Electron Energy | 3401.58845460 | Eh |
| Potential Energy | -4095.15594216 | Eh |
| Kinetic Energy | 2044.46953637 | Eh |
| Virial Ratio | 2.00304082 | |
| Dispersion correction | -0.022969260 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.21837 | -15.53507 | -0.31670 |
| y | 13.86646 | -13.80375 | 0.06271 |
| z | -23.82255 | 23.77147 | -0.05108 |
| μ [Debye] | 0.83083 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68640578 | Eh |
| Final Single Point Energy | -2050.70937504 | |
| CPCM Dielectric | -0.02997234 | Eh |
| Nuclear Repulsion | 2676.78578491 | Eh |
| Dispersion correction | -0.022969260 | Eh |
Report data
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