GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF325_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456549 |
| 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 | 1.728344 |
| F2 | C18 | 1.338282 |
| F3 | C18 | 1.337268 |
| F4 | C18 | 1.334251 |
| O5 | C17 | 1.422052 |
| O5 | C15 | 1.333655 |
| O6 | C15 | 1.207415 |
| O7 | C26 | 1.374487 |
| O7 | C23 | 1.367535 |
| N8 | C20 | 1.150337 |
| C9 | C13 | 1.509465 |
| C9 | C10 | 1.504418 |
| C9 | C11 | 1.513461 |
| C9 | C12 | 1.508823 |
| C10 | C11 | 1.527285 |
| C10 | H32 | 1.083590 |
| C10 | C14 | 1.463553 |
| C11 | H33 | 1.083622 |
| C11 | C15 | 1.475163 |
| C12 | H35 | 1.086853 |
| C12 | H36 | 1.090962 |
| C12 | H34 | 1.090815 |
| C13 | H39 | 1.091003 |
| C13 | H37 | 1.091210 |
| C13 | H38 | 1.089977 |
| C14 | C16 | 1.328514 |
| C14 | H40 | 1.080040 |
| C16 | C18 | 1.495250 |
| C17 | H41 | 1.093856 |
| C17 | C20 | 1.466724 |
| C17 | C19 | 1.506862 |
| C19 | C21 | 1.386315 |
| C19 | C22 | 1.391127 |
| C21 | H42 | 1.083196 |
| C21 | C23 | 1.390145 |
| C22 | C24 | 1.385076 |
| C22 | H43 | 1.083284 |
| C23 | C25 | 1.386337 |
| C24 | H44 | 1.081531 |
| C24 | C25 | 1.387650 |
| C25 | H45 | 1.082363 |
| C26 | C28 | 1.387446 |
| C26 | C27 | 1.389143 |
| C27 | C29 | 1.387443 |
| C27 | H46 | 1.081744 |
| C28 | H47 | 1.082556 |
| C28 | C30 | 1.387848 |
| C29 | C31 | 1.388902 |
| C29 | H48 | 1.082101 |
| C30 | C31 | 1.388192 |
| C30 | H49 | 1.082034 |
| C31 | H50 | 1.081643 |
Solvation input
| CPCM Dielectric | -0.04089668Eh |
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 | -1928.17172244 | Eh |
| Nuclear Repulsion | 3325.31290354 | Eh |
| Electronic Energy | -5253.48462598 | Eh |
| One Electron Energy | -9256.61882151 | Eh |
| Two Electron Energy | 4003.13419552 | Eh |
| Potential Energy | -3849.76983613 | Eh |
| Kinetic Energy | 1921.59811369 | Eh |
| Virial Ratio | 2.00342091 | |
| Dispersion correction | -0.028629423 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.50392 | -17.95698 | -1.45306 |
| y | 11.27291 | -10.93071 | 0.34220 |
| z | 7.96058 | -8.47440 | -0.51383 |
| μ [Debye] | 4.01291 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17172244 | Eh |
| Final Single Point Energy | -1928.20035186 | |
| CPCM Dielectric | -0.04089668 | Eh |
| Nuclear Repulsion | 3325.31290354 | Eh |
| Dispersion correction | -0.028629423 | Eh |
Report data
This HTML file
