GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF136_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456512 |
| 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 | 1.729525 |
| F2 | C18 | 1.337694 |
| F3 | C18 | 1.332030 |
| F4 | C18 | 1.337898 |
| O5 | C15 | 1.347194 |
| O5 | C17 | 1.421371 |
| O6 | C15 | 1.204227 |
| O7 | C23 | 1.366834 |
| O7 | C26 | 1.374203 |
| N8 | C20 | 1.149904 |
| C9 | C12 | 1.508490 |
| C9 | C13 | 1.508288 |
| C9 | C10 | 1.505274 |
| C9 | C11 | 1.516124 |
| C10 | C14 | 1.463517 |
| C10 | C11 | 1.518843 |
| C10 | H32 | 1.083346 |
| C11 | C15 | 1.471060 |
| C11 | H33 | 1.083710 |
| C12 | H34 | 1.091541 |
| C12 | H36 | 1.090931 |
| C12 | H35 | 1.086902 |
| C13 | H38 | 1.091022 |
| C13 | H37 | 1.090038 |
| C13 | H39 | 1.091349 |
| C14 | C16 | 1.328633 |
| C14 | H40 | 1.080708 |
| C16 | C18 | 1.494650 |
| C17 | H41 | 1.094698 |
| C17 | C20 | 1.463129 |
| C17 | C19 | 1.512123 |
| C19 | C21 | 1.388871 |
| C19 | C22 | 1.385886 |
| C21 | C23 | 1.385752 |
| C21 | H42 | 1.083513 |
| C22 | H43 | 1.082305 |
| C22 | C24 | 1.387944 |
| C23 | C25 | 1.390579 |
| C24 | H44 | 1.081574 |
| C24 | C25 | 1.385853 |
| C25 | H45 | 1.082232 |
| C26 | C28 | 1.388955 |
| C26 | C27 | 1.386406 |
| C27 | C29 | 1.388154 |
| C27 | H46 | 1.082655 |
| C28 | H47 | 1.082758 |
| C28 | C30 | 1.387227 |
| C29 | H48 | 1.082021 |
| C29 | C31 | 1.387913 |
| C30 | H49 | 1.082056 |
| C30 | C31 | 1.388950 |
| C31 | H50 | 1.081685 |
Solvation input
| CPCM Dielectric | -0.03686617Eh |
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 | -1928.17243616 | Eh |
| Nuclear Repulsion | 3121.79222842 | Eh |
| Electronic Energy | -5049.96466457 | Eh |
| One Electron Energy | -8850.51281429 | Eh |
| Two Electron Energy | 3800.54814971 | Eh |
| Potential Energy | -3849.78098017 | Eh |
| Kinetic Energy | 1921.60854401 | Eh |
| Virial Ratio | 2.00341583 | |
| Dispersion correction | -0.026074324 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.20249 | -14.83080 | -0.62831 |
| y | -53.49449 | 51.64211 | -1.85238 |
| z | 12.16368 | -11.10400 | 1.05968 |
| μ [Debye] | 5.65457 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17243616 | Eh |
| Final Single Point Energy | -1928.19851048 | |
| CPCM Dielectric | -0.03686617 | Eh |
| Nuclear Repulsion | 3121.79222842 | Eh |
| Dispersion correction | -0.026074324 | Eh |
Report data
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