GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF383_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456435 |
| 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 | 1.729147 |
| F2 | C18 | 1.338022 |
| F3 | C18 | 1.337104 |
| F4 | C18 | 1.332068 |
| O5 | C15 | 1.343906 |
| O5 | C17 | 1.420624 |
| O6 | C15 | 1.204556 |
| O7 | C26 | 1.370857 |
| O7 | C23 | 1.361517 |
| N8 | C20 | 1.148956 |
| C9 | C12 | 1.507783 |
| C9 | C13 | 1.510060 |
| C9 | C11 | 1.512728 |
| C9 | C10 | 1.502533 |
| C10 | H32 | 1.083344 |
| C10 | C14 | 1.463439 |
| C10 | C11 | 1.528849 |
| C11 | H33 | 1.083378 |
| C11 | C15 | 1.472102 |
| C12 | H36 | 1.091022 |
| C12 | H35 | 1.090826 |
| C12 | H34 | 1.086184 |
| C13 | H37 | 1.091427 |
| C13 | H39 | 1.091463 |
| C13 | H38 | 1.090399 |
| C14 | C16 | 1.328695 |
| C14 | H40 | 1.081225 |
| C16 | C18 | 1.495987 |
| C17 | H41 | 1.094099 |
| C17 | C19 | 1.507825 |
| C17 | C20 | 1.469816 |
| C19 | C21 | 1.389733 |
| C19 | C22 | 1.387106 |
| C21 | C23 | 1.386849 |
| C21 | H42 | 1.083967 |
| C22 | C24 | 1.387910 |
| C22 | H43 | 1.082361 |
| C23 | C25 | 1.391872 |
| C24 | C25 | 1.384645 |
| C24 | H44 | 1.081888 |
| C25 | H45 | 1.082293 |
| C26 | C27 | 1.389328 |
| C26 | C28 | 1.386189 |
| C27 | C29 | 1.387164 |
| C27 | H46 | 1.082694 |
| C28 | H47 | 1.082695 |
| C28 | C30 | 1.388251 |
| C29 | H48 | 1.082206 |
| C29 | C31 | 1.388441 |
| C30 | H49 | 1.082006 |
| C30 | C31 | 1.387453 |
| C31 | H50 | 1.082038 |
Solvation input
| CPCM Dielectric | -0.03386607Eh |
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 | -1928.18831532 | Eh |
| Nuclear Repulsion | 3021.53256774 | Eh |
| Electronic Energy | -4949.72088306 | Eh |
| One Electron Energy | -8650.45885336 | Eh |
| Two Electron Energy | 3700.73797030 | Eh |
| Potential Energy | -3849.80141486 | Eh |
| Kinetic Energy | 1921.61309953 | Eh |
| Virial Ratio | 2.00342172 | |
| Dispersion correction | -0.023338589 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.85007 | -25.63800 | 1.21207 |
| y | -19.71328 | 19.77392 | 0.06064 |
| z | 48.98060 | -44.54478 | 4.43582 |
| μ [Debye] | 11.68930 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18831532 | Eh |
| Final Single Point Energy | -1928.21165391 | |
| CPCM Dielectric | -0.03386607 | Eh |
| Nuclear Repulsion | 3021.53256774 | Eh |
| Dispersion correction | -0.023338589 | Eh |
Report data
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