GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF30_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456406 |
| 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 | 1.727309 |
| F2 | C18 | 1.339087 |
| F3 | C18 | 1.336004 |
| F4 | C18 | 1.332461 |
| O5 | C15 | 1.348150 |
| O5 | C17 | 1.419335 |
| O6 | C15 | 1.202532 |
| O7 | C26 | 1.369409 |
| O7 | C23 | 1.364143 |
| N8 | C20 | 1.148442 |
| C9 | C12 | 1.509516 |
| C9 | C10 | 1.507929 |
| C9 | C13 | 1.511288 |
| C9 | C11 | 1.499927 |
| C10 | C14 | 1.464248 |
| C10 | H32 | 1.083259 |
| C10 | C11 | 1.536275 |
| C11 | C15 | 1.472182 |
| C11 | H33 | 1.083826 |
| C12 | H35 | 1.091151 |
| C12 | H36 | 1.091147 |
| C12 | H34 | 1.085565 |
| C13 | H37 | 1.091080 |
| C13 | H38 | 1.090660 |
| C13 | H39 | 1.091671 |
| C14 | C16 | 1.328644 |
| C14 | H40 | 1.082285 |
| C16 | C18 | 1.498156 |
| C17 | H41 | 1.093650 |
| C17 | C20 | 1.466497 |
| C17 | C19 | 1.516048 |
| C19 | C21 | 1.391492 |
| C19 | C22 | 1.386215 |
| C21 | H42 | 1.083409 |
| C21 | C23 | 1.384408 |
| C22 | H43 | 1.082436 |
| C22 | C24 | 1.389476 |
| C23 | C25 | 1.390318 |
| C24 | H44 | 1.081953 |
| C24 | C25 | 1.384285 |
| C25 | H45 | 1.082656 |
| C26 | C28 | 1.387410 |
| C26 | C27 | 1.389352 |
| C27 | C29 | 1.387370 |
| C27 | H46 | 1.083060 |
| C28 | C30 | 1.387344 |
| C28 | H47 | 1.082595 |
| C29 | H48 | 1.082451 |
| C29 | C31 | 1.388279 |
| C30 | H49 | 1.082365 |
| C30 | C31 | 1.388122 |
| C31 | H50 | 1.082020 |
Solvation input
| CPCM Dielectric | -0.03253241Eh |
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 | -1928.18355558 | Eh |
| Nuclear Repulsion | 3369.72654427 | Eh |
| Electronic Energy | -5297.91009985 | Eh |
| One Electron Energy | -9347.32372734 | Eh |
| Two Electron Energy | 4049.41362749 | Eh |
| Potential Energy | -3849.80099869 | Eh |
| Kinetic Energy | 1921.61744311 | Eh |
| Virial Ratio | 2.00341697 | |
| Dispersion correction | -0.029594790 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.63884 | -14.26837 | -0.62952 |
| y | 7.56630 | -7.56172 | 0.00458 |
| z | 11.92033 | -9.93770 | 1.98263 |
| μ [Debye] | 5.28740 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18355558 | Eh |
| Final Single Point Energy | -1928.21315037 | |
| CPCM Dielectric | -0.03253241 | Eh |
| Nuclear Repulsion | 3369.72654427 | Eh |
| Dispersion correction | -0.029594790 | Eh |
Report data
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