GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF69_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456474 |
| 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 | 1.728309 |
| F2 | C18 | 1.336923 |
| F3 | C18 | 1.332879 |
| F4 | C18 | 1.337768 |
| O5 | C17 | 1.422391 |
| O5 | C15 | 1.335950 |
| O6 | C15 | 1.203914 |
| O7 | C26 | 1.370816 |
| O7 | C23 | 1.361251 |
| N8 | C20 | 1.148334 |
| C9 | C13 | 1.508264 |
| C9 | C10 | 1.502854 |
| C9 | C12 | 1.508940 |
| C9 | C11 | 1.510652 |
| C10 | C14 | 1.471528 |
| C10 | H32 | 1.085342 |
| C10 | C11 | 1.517367 |
| C11 | H33 | 1.084790 |
| C11 | C15 | 1.476982 |
| C12 | H36 | 1.091290 |
| C12 | H34 | 1.089675 |
| C12 | H35 | 1.091305 |
| C13 | H38 | 1.090531 |
| C13 | H37 | 1.091589 |
| C13 | H39 | 1.091551 |
| C14 | H40 | 1.082799 |
| C14 | C16 | 1.327155 |
| C16 | C18 | 1.495281 |
| C17 | C20 | 1.467752 |
| C17 | C19 | 1.505441 |
| C17 | H41 | 1.094086 |
| C19 | C22 | 1.386882 |
| C19 | C21 | 1.389982 |
| C21 | H42 | 1.084277 |
| C21 | C23 | 1.387351 |
| C22 | H43 | 1.082442 |
| C22 | C24 | 1.387761 |
| C23 | C25 | 1.390288 |
| C24 | C25 | 1.383835 |
| C24 | H44 | 1.081837 |
| C25 | H45 | 1.082739 |
| C26 | C27 | 1.389580 |
| C26 | C28 | 1.386626 |
| C27 | C29 | 1.386935 |
| C27 | H46 | 1.083140 |
| C28 | H47 | 1.082760 |
| C28 | C30 | 1.388317 |
| C29 | H48 | 1.082380 |
| C29 | C31 | 1.389001 |
| C30 | H49 | 1.082366 |
| C30 | C31 | 1.387538 |
| C31 | H50 | 1.082020 |
Solvation input
| CPCM Dielectric | -0.03526318Eh |
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 | -1928.18511250 | Eh |
| Nuclear Repulsion | 3388.28183932 | Eh |
| Electronic Energy | -5316.46695182 | Eh |
| One Electron Energy | -9383.97480932 | Eh |
| Two Electron Energy | 4067.50785750 | Eh |
| Potential Energy | -3849.81255575 | Eh |
| Kinetic Energy | 1921.62744325 | Eh |
| Virial Ratio | 2.00341256 | |
| Dispersion correction | -0.029717476 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.57260 | -4.26997 | -0.69737 |
| y | 8.34268 | -7.66254 | 0.68014 |
| z | -29.43430 | 30.00446 | 0.57015 |
| μ [Debye] | 2.86895 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.1851125 | Eh |
| Final Single Point Energy | -1928.21482998 | |
| CPCM Dielectric | -0.03526318 | Eh |
| Nuclear Repulsion | 3388.28183932 | Eh |
| Dispersion correction | -0.029717476 | Eh |
Report data
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