GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF179_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456347 |
| 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 | 1.727600 |
| F2 | C18 | 1.332691 |
| F3 | C18 | 1.337977 |
| F4 | C18 | 1.336876 |
| O5 | C15 | 1.336897 |
| O5 | C17 | 1.423750 |
| O6 | C15 | 1.203796 |
| O7 | C26 | 1.371594 |
| O7 | C23 | 1.359437 |
| N8 | C20 | 1.148756 |
| C9 | C12 | 1.508920 |
| C9 | C13 | 1.508675 |
| C9 | C10 | 1.500464 |
| C9 | C11 | 1.513133 |
| C10 | C14 | 1.471604 |
| C10 | H32 | 1.085393 |
| C10 | C11 | 1.518917 |
| C11 | C15 | 1.476372 |
| C11 | H33 | 1.084498 |
| C12 | H34 | 1.089037 |
| C12 | H35 | 1.091349 |
| C12 | H36 | 1.091123 |
| C13 | H39 | 1.091574 |
| C13 | H38 | 1.091411 |
| C13 | H37 | 1.090548 |
| C14 | C16 | 1.326546 |
| C14 | H40 | 1.082639 |
| C16 | C18 | 1.494808 |
| C17 | C19 | 1.505713 |
| C17 | H41 | 1.093781 |
| C17 | C20 | 1.467896 |
| C19 | C22 | 1.388582 |
| C19 | C21 | 1.387394 |
| C21 | C23 | 1.388001 |
| C21 | H42 | 1.084389 |
| C22 | C24 | 1.386445 |
| C22 | H43 | 1.082469 |
| C23 | C25 | 1.390742 |
| C24 | H44 | 1.081936 |
| C24 | C25 | 1.386109 |
| C25 | H45 | 1.082163 |
| C26 | C28 | 1.385679 |
| C26 | C27 | 1.388926 |
| C27 | C29 | 1.386948 |
| C27 | H46 | 1.083235 |
| C28 | C30 | 1.388489 |
| C28 | H47 | 1.083061 |
| C29 | H48 | 1.082438 |
| C29 | C31 | 1.389125 |
| C30 | C31 | 1.387548 |
| C30 | H49 | 1.082315 |
| C31 | H50 | 1.082059 |
Solvation input
| CPCM Dielectric | -0.03467713Eh |
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 | -1928.18486272 | Eh |
| Nuclear Repulsion | 3335.28611946 | Eh |
| Electronic Energy | -5263.47098218 | Eh |
| One Electron Energy | -9278.04998736 | Eh |
| Two Electron Energy | 4014.57900518 | Eh |
| Potential Energy | -3849.81624082 | Eh |
| Kinetic Energy | 1921.63137810 | Eh |
| Virial Ratio | 2.00341038 | |
| Dispersion correction | -0.029175439 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.85836 | -13.05238 | -1.19402 |
| y | 1.41603 | -1.53441 | -0.11838 |
| z | -17.64656 | 18.51370 | 0.86714 |
| μ [Debye] | 3.76292 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18486272 | Eh |
| Final Single Point Energy | -1928.21403815 | |
| CPCM Dielectric | -0.03467713 | Eh |
| Nuclear Repulsion | 3335.28611946 | Eh |
| Dispersion correction | -0.029175439 | Eh |
Report data
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