GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF20_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456529 |
| 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 | 1.724682 |
| F2 | C18 | 1.330347 |
| F3 | C18 | 1.335011 |
| F4 | C18 | 1.339482 |
| O5 | C15 | 1.347240 |
| O5 | C17 | 1.421609 |
| O6 | C15 | 1.205648 |
| O7 | C23 | 1.366394 |
| O7 | C26 | 1.372176 |
| N8 | C20 | 1.150349 |
| C9 | C12 | 1.507411 |
| C9 | C10 | 1.484824 |
| C9 | C13 | 1.510325 |
| C9 | C11 | 1.523191 |
| C10 | H32 | 1.086558 |
| C10 | C14 | 1.476850 |
| C10 | C11 | 1.526886 |
| C11 | C15 | 1.467977 |
| C11 | H33 | 1.082881 |
| C12 | H36 | 1.090480 |
| C12 | H34 | 1.085978 |
| C12 | H35 | 1.090992 |
| C13 | H38 | 1.090225 |
| C13 | H37 | 1.091064 |
| C13 | H39 | 1.090921 |
| C14 | C16 | 1.325200 |
| C14 | H40 | 1.083588 |
| C16 | C18 | 1.494369 |
| C17 | H41 | 1.092408 |
| C17 | C20 | 1.466266 |
| C17 | C19 | 1.513761 |
| C19 | C21 | 1.388698 |
| C19 | C22 | 1.388125 |
| C21 | C23 | 1.387224 |
| C21 | H42 | 1.083468 |
| C22 | H43 | 1.081938 |
| C22 | C24 | 1.387192 |
| C23 | C25 | 1.389367 |
| C24 | H44 | 1.081406 |
| C24 | C25 | 1.385875 |
| C25 | H45 | 1.081906 |
| C26 | C27 | 1.388363 |
| C26 | C28 | 1.389407 |
| C27 | C29 | 1.387249 |
| C27 | H46 | 1.082684 |
| C28 | H47 | 1.080558 |
| C28 | C30 | 1.387871 |
| C29 | C31 | 1.388318 |
| C29 | H48 | 1.082050 |
| C30 | H49 | 1.082122 |
| C30 | C31 | 1.388138 |
| C31 | H50 | 1.081673 |
Solvation input
| CPCM Dielectric | -0.03838797Eh |
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 | -1928.16976406 | Eh |
| Nuclear Repulsion | 3419.18072075 | Eh |
| Electronic Energy | -5347.35048481 | Eh |
| One Electron Energy | -9447.16543447 | Eh |
| Two Electron Energy | 4099.81494966 | Eh |
| Potential Energy | -3849.79255030 | Eh |
| Kinetic Energy | 1921.62278624 | Eh |
| Virial Ratio | 2.00340700 | |
| Dispersion correction | -0.030856953 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.81673 | -7.25606 | -1.43933 |
| y | 12.14455 | -11.45231 | 0.69224 |
| z | 9.87893 | -8.07210 | 1.80683 |
| μ [Debye] | 6.12964 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.16976406 | Eh |
| Final Single Point Energy | -1928.20062101 | |
| CPCM Dielectric | -0.03838797 | Eh |
| Nuclear Repulsion | 3419.18072075 | Eh |
| Dispersion correction | -0.030856953 | Eh |
Report data
This HTML file
