GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF433_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456563 |
| 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 | 1.724782 |
| F2 | C18 | 1.331489 |
| F3 | C18 | 1.337926 |
| F4 | C18 | 1.336440 |
| O5 | C17 | 1.419947 |
| O5 | C15 | 1.346264 |
| O6 | C15 | 1.206244 |
| O7 | C23 | 1.366591 |
| O7 | C26 | 1.377079 |
| N8 | C20 | 1.150879 |
| C9 | C13 | 1.509624 |
| C9 | C12 | 1.507466 |
| C9 | C10 | 1.485203 |
| C9 | C11 | 1.522629 |
| C10 | C14 | 1.476691 |
| C10 | H32 | 1.086963 |
| C10 | C11 | 1.523593 |
| C11 | H33 | 1.082882 |
| C11 | C15 | 1.467168 |
| C12 | H34 | 1.091322 |
| C12 | H36 | 1.086770 |
| C12 | H35 | 1.090873 |
| C13 | H38 | 1.090919 |
| C13 | H39 | 1.091180 |
| C13 | H37 | 1.090250 |
| C14 | H40 | 1.083866 |
| C14 | C16 | 1.325254 |
| C16 | C18 | 1.495010 |
| C17 | C20 | 1.469249 |
| C17 | H41 | 1.093809 |
| C17 | C19 | 1.507484 |
| C19 | C22 | 1.387057 |
| C19 | C21 | 1.389591 |
| C21 | C23 | 1.386169 |
| C21 | H42 | 1.083897 |
| C22 | C24 | 1.388120 |
| C22 | H43 | 1.082117 |
| C23 | C25 | 1.391740 |
| C24 | C25 | 1.384883 |
| C24 | H44 | 1.081659 |
| C25 | H45 | 1.082300 |
| C26 | C28 | 1.388774 |
| C26 | C27 | 1.385414 |
| C27 | C29 | 1.388862 |
| C27 | H46 | 1.082393 |
| C28 | C30 | 1.387079 |
| C28 | H47 | 1.082872 |
| C29 | C31 | 1.387516 |
| C29 | H48 | 1.081869 |
| C30 | H49 | 1.081960 |
| C30 | C31 | 1.389204 |
| C31 | H50 | 1.081739 |
Solvation input
| CPCM Dielectric | -0.04325403Eh |
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 | -1928.17232907 | Eh |
| Nuclear Repulsion | 3135.62171948 | Eh |
| Electronic Energy | -5063.79404855 | Eh |
| One Electron Energy | -8880.02743510 | Eh |
| Two Electron Energy | 3816.23338655 | Eh |
| Potential Energy | -3849.78182718 | Eh |
| Kinetic Energy | 1921.60949810 | Eh |
| Virial Ratio | 2.00341528 | |
| Dispersion correction | -0.025543518 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.34448 | -17.48447 | 0.86001 |
| y | -10.49184 | 11.16821 | 0.67637 |
| z | 48.64022 | -44.17733 | 4.46289 |
| μ [Debye] | 11.67970 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17232907 | Eh |
| Final Single Point Energy | -1928.19787259 | |
| CPCM Dielectric | -0.04325403 | Eh |
| Nuclear Repulsion | 3135.62171948 | Eh |
| Dispersion correction | -0.025543518 | Eh |
Report data
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