GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF259_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456392 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C23H19ClF3NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C16 | 1.727180 |
| F2 | C18 | 1.331958 |
| F3 | C18 | 1.338453 |
| F4 | C18 | 1.336518 |
| O5 | C15 | 1.337354 |
| O5 | C17 | 1.422459 |
| O6 | C15 | 1.204875 |
| O7 | C26 | 1.371733 |
| O7 | C23 | 1.362240 |
| N8 | C20 | 1.148650 |
| C9 | C10 | 1.497707 |
| C9 | C13 | 1.509206 |
| C9 | C11 | 1.515210 |
| C9 | C12 | 1.508636 |
| C10 | H32 | 1.085751 |
| C10 | C14 | 1.472979 |
| C10 | C11 | 1.519313 |
| C11 | C15 | 1.475370 |
| C11 | H33 | 1.084257 |
| C12 | H36 | 1.088873 |
| C12 | H34 | 1.091661 |
| C12 | H35 | 1.091330 |
| C13 | H39 | 1.091463 |
| C13 | H38 | 1.090590 |
| C13 | H37 | 1.091658 |
| C14 | C16 | 1.326426 |
| C14 | H40 | 1.083201 |
| C16 | C18 | 1.494327 |
| C17 | C20 | 1.467775 |
| C17 | H41 | 1.093968 |
| C17 | C19 | 1.506227 |
| C19 | C22 | 1.389408 |
| C19 | C21 | 1.387622 |
| C21 | H42 | 1.083409 |
| C21 | C23 | 1.389580 |
| C22 | H43 | 1.083329 |
| C22 | C24 | 1.386064 |
| C23 | C25 | 1.387576 |
| C24 | H44 | 1.081869 |
| C24 | C25 | 1.386175 |
| C25 | H45 | 1.082711 |
| C26 | C27 | 1.386647 |
| C26 | C28 | 1.389764 |
| C27 | H46 | 1.083139 |
| C27 | C29 | 1.388483 |
| C28 | C30 | 1.386803 |
| C28 | H47 | 1.083426 |
| C29 | C31 | 1.387805 |
| C29 | H48 | 1.082642 |
| C30 | H49 | 1.082646 |
| C30 | C31 | 1.389418 |
| C31 | H50 | 1.082051 |
Solvation input
| CPCM Dielectric | -0.03481506Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1928.18428498 | Eh |
| Nuclear Repulsion | 3330.81914657 | Eh |
| Electronic Energy | -5259.00343155 | Eh |
| One Electron Energy | -9268.79125200 | Eh |
| Two Electron Energy | 4009.78782045 | Eh |
| Potential Energy | -3849.80847166 | Eh |
| Kinetic Energy | 1921.62418667 | Eh |
| Virial Ratio | 2.00341383 | |
| Dispersion correction | -0.029023622 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.81170 | -17.88456 | -1.07286 |
| y | 11.43690 | -10.98808 | 0.44881 |
| z | 14.66346 | -14.99737 | -0.33391 |
| μ [Debye] | 3.07542 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18428498 | Eh |
| Final Single Point Energy | -1928.2133086 | |
| CPCM Dielectric | -0.03481506 | Eh |
| Nuclear Repulsion | 3330.81914657 | Eh |
| Dispersion correction | -0.029023622 | Eh |
Report data
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