GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF93_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456490 |
| 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 | 1.724220 |
| F2 | C18 | 1.337547 |
| F3 | C18 | 1.332169 |
| F4 | C18 | 1.336312 |
| O5 | C17 | 1.418867 |
| O5 | C15 | 1.346633 |
| O6 | C15 | 1.203359 |
| O7 | C23 | 1.362052 |
| O7 | C26 | 1.367897 |
| N8 | C20 | 1.148276 |
| C9 | C12 | 1.507592 |
| C9 | C10 | 1.486880 |
| C9 | C13 | 1.510843 |
| C9 | C11 | 1.519874 |
| C10 | H32 | 1.086173 |
| C10 | C14 | 1.476261 |
| C10 | C11 | 1.528430 |
| C11 | H33 | 1.083139 |
| C11 | C15 | 1.468662 |
| C12 | H35 | 1.091264 |
| C12 | H36 | 1.086483 |
| C12 | H34 | 1.091613 |
| C13 | H37 | 1.091483 |
| C13 | H39 | 1.091239 |
| C13 | H38 | 1.090707 |
| C14 | C16 | 1.326437 |
| C14 | H40 | 1.083302 |
| C16 | C18 | 1.495298 |
| C17 | C19 | 1.516216 |
| C17 | C20 | 1.468255 |
| C17 | H41 | 1.093668 |
| C19 | C22 | 1.387355 |
| C19 | C21 | 1.391071 |
| C21 | H42 | 1.082839 |
| C21 | C23 | 1.388112 |
| C22 | H43 | 1.082208 |
| C22 | C24 | 1.388342 |
| C23 | C25 | 1.390043 |
| C24 | C25 | 1.383411 |
| C24 | H44 | 1.082268 |
| C25 | H45 | 1.082853 |
| C26 | C28 | 1.388131 |
| C26 | C27 | 1.389815 |
| C27 | C29 | 1.387447 |
| C27 | H46 | 1.082864 |
| C28 | C30 | 1.387497 |
| C28 | H47 | 1.082509 |
| C29 | H48 | 1.082353 |
| C29 | C31 | 1.388433 |
| C30 | H49 | 1.082392 |
| C30 | C31 | 1.387614 |
| C31 | H50 | 1.081959 |
Solvation input
| CPCM Dielectric | -0.03366165Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1928.18285923 | Eh |
| Nuclear Repulsion | 3435.06222550 | Eh |
| Electronic Energy | -5363.24508474 | Eh |
| One Electron Energy | -9478.68685158 | Eh |
| Two Electron Energy | 4115.44176684 | Eh |
| Potential Energy | -3849.81211088 | Eh |
| Kinetic Energy | 1921.62925165 | Eh |
| Virial Ratio | 2.00341044 | |
| Dispersion correction | -0.030478603 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.62472 | -8.01929 | -1.39457 |
| y | 15.40679 | -14.87171 | 0.53508 |
| z | 22.06734 | -19.86404 | 2.20330 |
| μ [Debye] | 6.76599 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18285923 | Eh |
| Final Single Point Energy | -1928.21333784 | |
| CPCM Dielectric | -0.03366165 | Eh |
| Nuclear Repulsion | 3435.0622255 | Eh |
| Dispersion correction | -0.030478603 | Eh |
Report data
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