GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF58_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456572 |
| 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 | 1.728896 |
| F2 | C18 | 1.337734 |
| F3 | C18 | 1.332513 |
| F4 | C18 | 1.338055 |
| O5 | C17 | 1.428024 |
| O5 | C15 | 1.344457 |
| O6 | C15 | 1.205388 |
| O7 | C26 | 1.375103 |
| O7 | C23 | 1.369863 |
| N8 | C20 | 1.149508 |
| C9 | C11 | 1.514447 |
| C9 | C13 | 1.508624 |
| C9 | C10 | 1.504726 |
| C9 | C12 | 1.508367 |
| C10 | C11 | 1.521386 |
| C10 | H32 | 1.083370 |
| C10 | C14 | 1.462426 |
| C11 | H33 | 1.083266 |
| C11 | C15 | 1.471291 |
| C12 | H35 | 1.086670 |
| C12 | H36 | 1.090990 |
| C12 | H34 | 1.091076 |
| C13 | H38 | 1.090043 |
| C13 | H37 | 1.090937 |
| C13 | H39 | 1.090932 |
| C14 | H40 | 1.080572 |
| C14 | C16 | 1.328333 |
| C16 | C18 | 1.494507 |
| C17 | C19 | 1.508950 |
| C17 | H41 | 1.094594 |
| C17 | C20 | 1.462864 |
| C19 | C22 | 1.391670 |
| C19 | C21 | 1.386349 |
| C21 | H42 | 1.082837 |
| C21 | C23 | 1.388330 |
| C22 | H43 | 1.083294 |
| C22 | C24 | 1.385210 |
| C23 | C25 | 1.385570 |
| C24 | H44 | 1.081636 |
| C24 | C25 | 1.388483 |
| C25 | H45 | 1.082134 |
| C26 | C28 | 1.387657 |
| C26 | C27 | 1.390639 |
| C27 | C29 | 1.387893 |
| C27 | H46 | 1.083104 |
| C28 | H47 | 1.082792 |
| C28 | C30 | 1.387900 |
| C29 | H48 | 1.082567 |
| C29 | C31 | 1.388971 |
| C30 | C31 | 1.388332 |
| C30 | H49 | 1.082301 |
| C31 | H50 | 1.081853 |
Solvation input
| CPCM Dielectric | -0.03635199Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1928.17284645 | Eh |
| Nuclear Repulsion | 3221.39686448 | Eh |
| Electronic Energy | -5149.56971093 | Eh |
| One Electron Energy | -9049.39790123 | Eh |
| Two Electron Energy | 3899.82819031 | Eh |
| Potential Energy | -3849.76941028 | Eh |
| Kinetic Energy | 1921.59656383 | Eh |
| Virial Ratio | 2.00342230 | |
| Dispersion correction | -0.027310864 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.06276 | -31.72307 | 0.33970 |
| y | -20.72737 | 20.11983 | -0.60754 |
| z | -14.10051 | 12.08671 | -2.01380 |
| μ [Debye] | 5.41581 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17284645 | Eh |
| Final Single Point Energy | -1928.20015731 | |
| CPCM Dielectric | -0.03635199 | Eh |
| Nuclear Repulsion | 3221.39686448 | Eh |
| Dispersion correction | -0.027310864 | Eh |
Report data
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