GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF119_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456505 |
| 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 | 1.729911 |
| F2 | C18 | 1.338399 |
| F3 | C18 | 1.337050 |
| F4 | C18 | 1.332062 |
| O5 | C17 | 1.419229 |
| O5 | C15 | 1.347499 |
| O6 | C15 | 1.204065 |
| O7 | C26 | 1.373731 |
| O7 | C23 | 1.368471 |
| N8 | C20 | 1.150094 |
| C9 | C10 | 1.506015 |
| C9 | C11 | 1.516706 |
| C9 | C12 | 1.509473 |
| C9 | C13 | 1.508526 |
| C10 | C11 | 1.517723 |
| C10 | C14 | 1.464233 |
| C10 | H32 | 1.083305 |
| C11 | C15 | 1.471613 |
| C11 | H33 | 1.083869 |
| C12 | H34 | 1.087155 |
| C12 | H36 | 1.090938 |
| C12 | H35 | 1.090957 |
| C13 | H38 | 1.090006 |
| C13 | H37 | 1.091270 |
| C13 | H39 | 1.091174 |
| C14 | C16 | 1.328781 |
| C14 | H40 | 1.080804 |
| C16 | C18 | 1.495102 |
| C17 | H41 | 1.094952 |
| C17 | C19 | 1.513522 |
| C17 | C20 | 1.463230 |
| C19 | C22 | 1.386343 |
| C19 | C21 | 1.388765 |
| C21 | H42 | 1.083148 |
| C21 | C23 | 1.385248 |
| C22 | H43 | 1.082469 |
| C22 | C24 | 1.387970 |
| C23 | C25 | 1.390152 |
| C24 | H44 | 1.081585 |
| C24 | C25 | 1.385772 |
| C25 | H45 | 1.082354 |
| C26 | C28 | 1.389607 |
| C26 | C27 | 1.387168 |
| C27 | H46 | 1.082670 |
| C27 | C29 | 1.387853 |
| C28 | C30 | 1.387626 |
| C28 | H47 | 1.083051 |
| C29 | H48 | 1.082136 |
| C29 | C31 | 1.388175 |
| C30 | C31 | 1.388900 |
| C30 | H49 | 1.082142 |
| C31 | H50 | 1.081733 |
Solvation input
| CPCM Dielectric | -0.03775712Eh |
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 | -1928.17229921 | Eh |
| Nuclear Repulsion | 3176.80506641 | Eh |
| Electronic Energy | -5104.97736562 | Eh |
| One Electron Energy | -8960.12157698 | Eh |
| Two Electron Energy | 3855.14421136 | Eh |
| Potential Energy | -3849.76882611 | Eh |
| Kinetic Energy | 1921.59652690 | Eh |
| Virial Ratio | 2.00342204 | |
| Dispersion correction | -0.027413924 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.73536 | -18.47577 | -0.74040 |
| y | -46.86942 | 45.09550 | -1.77392 |
| z | 0.30501 | 0.24069 | 0.54570 |
| μ [Debye] | 5.07900 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17229921 | Eh |
| Final Single Point Energy | -1928.19971313 | |
| CPCM Dielectric | -0.03775712 | Eh |
| Nuclear Repulsion | 3176.80506641 | Eh |
| Dispersion correction | -0.027413924 | Eh |
Report data
This HTML file
