GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF85_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456590 |
| 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 | 1.727651 |
| F2 | C18 | 1.338356 |
| F3 | C18 | 1.338627 |
| F4 | C18 | 1.332078 |
| O5 | C17 | 1.419465 |
| O5 | C15 | 1.333698 |
| O6 | C15 | 1.208531 |
| O7 | C23 | 1.364986 |
| O7 | C26 | 1.376605 |
| N8 | C20 | 1.150496 |
| C9 | C10 | 1.492400 |
| C9 | C12 | 1.508644 |
| C9 | C13 | 1.510376 |
| C9 | C11 | 1.520286 |
| C10 | C14 | 1.475432 |
| C10 | H32 | 1.085657 |
| C10 | C11 | 1.527284 |
| C11 | H33 | 1.083349 |
| C11 | C15 | 1.470902 |
| C12 | H34 | 1.086710 |
| C12 | H36 | 1.091023 |
| C12 | H35 | 1.091157 |
| C13 | H39 | 1.091103 |
| C13 | H37 | 1.091100 |
| C13 | H38 | 1.090277 |
| C14 | C16 | 1.327381 |
| C14 | H40 | 1.084392 |
| C16 | C18 | 1.495951 |
| C17 | C19 | 1.506789 |
| C17 | C20 | 1.467863 |
| C17 | H41 | 1.093996 |
| C19 | C22 | 1.384751 |
| C19 | C21 | 1.392135 |
| C21 | C23 | 1.386275 |
| C21 | H42 | 1.084062 |
| C22 | C24 | 1.389488 |
| C22 | H43 | 1.082164 |
| C23 | C25 | 1.392188 |
| C24 | H44 | 1.081482 |
| C24 | C25 | 1.382707 |
| C25 | H45 | 1.082567 |
| C26 | C27 | 1.386151 |
| C26 | C28 | 1.388691 |
| C27 | H46 | 1.082600 |
| C27 | C29 | 1.388419 |
| C28 | H47 | 1.082929 |
| C28 | C30 | 1.387345 |
| C29 | C31 | 1.387719 |
| C29 | H48 | 1.082150 |
| C30 | C31 | 1.389312 |
| C30 | H49 | 1.082072 |
| C31 | H50 | 1.081759 |
Solvation input
| CPCM Dielectric | -0.04306341Eh |
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 | -1928.17128659 | Eh |
| Nuclear Repulsion | 3433.59495358 | Eh |
| Electronic Energy | -5361.76624017 | Eh |
| One Electron Energy | -9473.31367042 | Eh |
| Two Electron Energy | 4111.54743026 | Eh |
| Potential Energy | -3849.76376048 | Eh |
| Kinetic Energy | 1921.59247389 | Eh |
| Virial Ratio | 2.00342363 | |
| Dispersion correction | -0.032418540 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.71352 | 8.34422 | -2.36929 |
| y | 2.00065 | -2.06280 | -0.06216 |
| z | -35.09927 | 35.50134 | 0.40207 |
| μ [Debye] | 6.11041 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17128659 | Eh |
| Final Single Point Energy | -1928.20370513 | |
| CPCM Dielectric | -0.04306341 | Eh |
| Nuclear Repulsion | 3433.59495358 | Eh |
| Dispersion correction | -0.032418540 | Eh |
Report data
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