GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF93_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456594 |
| 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 | 1.724773 |
| F2 | C18 | 1.338408 |
| F3 | C18 | 1.331195 |
| F4 | C18 | 1.337116 |
| O5 | C17 | 1.418638 |
| O5 | C15 | 1.348889 |
| O6 | C15 | 1.205389 |
| O7 | C23 | 1.366009 |
| O7 | C26 | 1.371814 |
| N8 | C20 | 1.150048 |
| C9 | C12 | 1.507394 |
| C9 | C10 | 1.485701 |
| C9 | C13 | 1.510804 |
| C9 | C11 | 1.520534 |
| C10 | H32 | 1.086015 |
| C10 | C14 | 1.475853 |
| C10 | C11 | 1.528636 |
| C11 | H33 | 1.082781 |
| C11 | C15 | 1.466557 |
| C12 | H35 | 1.090739 |
| C12 | H36 | 1.086237 |
| C12 | H34 | 1.091162 |
| C13 | H37 | 1.091089 |
| C13 | H39 | 1.090927 |
| C13 | H38 | 1.090411 |
| C14 | C16 | 1.326430 |
| C14 | H40 | 1.083385 |
| C16 | C18 | 1.494304 |
| C17 | C19 | 1.515870 |
| C17 | C20 | 1.467665 |
| C17 | H41 | 1.093390 |
| C19 | C22 | 1.387523 |
| C19 | C21 | 1.390746 |
| C21 | H42 | 1.082426 |
| C21 | C23 | 1.387955 |
| C22 | H43 | 1.082060 |
| C22 | C24 | 1.387961 |
| C23 | C25 | 1.389058 |
| C24 | C25 | 1.383752 |
| C24 | H44 | 1.081626 |
| C25 | H45 | 1.082416 |
| C26 | C28 | 1.388240 |
| C26 | C27 | 1.389520 |
| C27 | C29 | 1.388003 |
| C27 | H46 | 1.082612 |
| C28 | C30 | 1.387477 |
| C28 | H47 | 1.082401 |
| C29 | H48 | 1.082103 |
| C29 | C31 | 1.388459 |
| C30 | H49 | 1.082079 |
| C30 | C31 | 1.388186 |
| C31 | H50 | 1.081685 |
Solvation input
| CPCM Dielectric | -0.04050888Eh |
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 | -1928.17041182 | Eh |
| Nuclear Repulsion | 3432.37568223 | Eh |
| Electronic Energy | -5360.54609404 | Eh |
| One Electron Energy | -9473.51193810 | Eh |
| Two Electron Energy | 4112.96584406 | Eh |
| Potential Energy | -3849.78055004 | Eh |
| Kinetic Energy | 1921.61013822 | Eh |
| Virial Ratio | 2.00341395 | |
| Dispersion correction | -0.030361863 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.22840 | -8.56989 | -1.34149 |
| y | 15.39160 | -14.80286 | 0.58874 |
| z | 21.85419 | -19.45161 | 2.40258 |
| μ [Debye] | 7.15261 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17041182 | Eh |
| Final Single Point Energy | -1928.20077368 | |
| CPCM Dielectric | -0.04050888 | Eh |
| Nuclear Repulsion | 3432.37568223 | Eh |
| Dispersion correction | -0.030361863 | Eh |
Report data
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