GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF79_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456587 |
| 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 | 1.726830 |
| F2 | C18 | 1.339790 |
| F3 | C18 | 1.337247 |
| F4 | C18 | 1.331725 |
| O5 | C15 | 1.335921 |
| O5 | C17 | 1.423576 |
| O6 | C15 | 1.207139 |
| O7 | C26 | 1.376200 |
| O7 | C23 | 1.365724 |
| N8 | C20 | 1.150010 |
| C9 | C10 | 1.496760 |
| C9 | C11 | 1.516633 |
| C9 | C13 | 1.508551 |
| C9 | C12 | 1.508437 |
| C10 | H32 | 1.085997 |
| C10 | C14 | 1.473119 |
| C10 | C11 | 1.518005 |
| C11 | H33 | 1.083999 |
| C11 | C15 | 1.473119 |
| C12 | H35 | 1.088924 |
| C12 | H36 | 1.091114 |
| C12 | H34 | 1.090965 |
| C13 | H38 | 1.090181 |
| C13 | H39 | 1.091013 |
| C13 | H37 | 1.091221 |
| C14 | H40 | 1.083437 |
| C14 | C16 | 1.326095 |
| C16 | C18 | 1.493514 |
| C17 | C20 | 1.466607 |
| C17 | H41 | 1.093556 |
| C17 | C19 | 1.505123 |
| C19 | C21 | 1.387955 |
| C19 | C22 | 1.388589 |
| C21 | H42 | 1.082893 |
| C21 | C23 | 1.388351 |
| C22 | H43 | 1.082994 |
| C22 | C24 | 1.386788 |
| C23 | C25 | 1.388363 |
| C24 | H44 | 1.081467 |
| C24 | C25 | 1.385774 |
| C25 | H45 | 1.082464 |
| C26 | C28 | 1.386239 |
| C26 | C27 | 1.389632 |
| C27 | C29 | 1.387233 |
| C27 | H46 | 1.082472 |
| C28 | H47 | 1.082551 |
| C28 | C30 | 1.388442 |
| C29 | C31 | 1.389221 |
| C29 | H48 | 1.082108 |
| C30 | C31 | 1.387789 |
| C30 | H49 | 1.082012 |
| C31 | H50 | 1.081732 |
Solvation input
| CPCM Dielectric | -0.03975123Eh |
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 | -1928.17064132 | Eh |
| Nuclear Repulsion | 3394.43832086 | Eh |
| Electronic Energy | -5322.60896217 | Eh |
| One Electron Energy | -9395.59409948 | Eh |
| Two Electron Energy | 4072.98513730 | Eh |
| Potential Energy | -3849.78422466 | Eh |
| Kinetic Energy | 1921.61358334 | Eh |
| Virial Ratio | 2.00341227 | |
| Dispersion correction | -0.030672445 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.92895 | -11.66911 | -1.74016 |
| y | 15.15970 | -14.61952 | 0.54018 |
| z | 13.46655 | -13.64677 | -0.18022 |
| μ [Debye] | 4.65393 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17064132 | Eh |
| Final Single Point Energy | -1928.20131376 | |
| CPCM Dielectric | -0.03975123 | Eh |
| Nuclear Repulsion | 3394.43832086 | Eh |
| Dispersion correction | -0.030672445 | Eh |
Report data
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