GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF18_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456521 |
| 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 | 1.724527 |
| F2 | C18 | 1.340281 |
| F3 | C18 | 1.330510 |
| F4 | C18 | 1.334987 |
| O5 | C15 | 1.347291 |
| O5 | C17 | 1.421130 |
| O6 | C15 | 1.205692 |
| O7 | C23 | 1.366185 |
| O7 | C26 | 1.371644 |
| N8 | C20 | 1.150257 |
| C9 | C12 | 1.507295 |
| C9 | C10 | 1.484812 |
| C9 | C13 | 1.510299 |
| C9 | C11 | 1.523166 |
| C10 | H32 | 1.086466 |
| C10 | C14 | 1.476499 |
| C10 | C11 | 1.527196 |
| C11 | C15 | 1.467757 |
| C11 | H33 | 1.082858 |
| C12 | H36 | 1.090693 |
| C12 | H34 | 1.086300 |
| C12 | H35 | 1.091285 |
| C13 | H38 | 1.090244 |
| C13 | H37 | 1.091083 |
| C13 | H39 | 1.090901 |
| C14 | C16 | 1.325203 |
| C14 | H40 | 1.083626 |
| C16 | C18 | 1.494238 |
| C17 | H41 | 1.092585 |
| C17 | C20 | 1.466352 |
| C17 | C19 | 1.513984 |
| C19 | C21 | 1.388705 |
| C19 | C22 | 1.388083 |
| C21 | C23 | 1.387183 |
| C21 | H42 | 1.083425 |
| C22 | H43 | 1.081974 |
| C22 | C24 | 1.387401 |
| C23 | C25 | 1.389448 |
| C24 | H44 | 1.081494 |
| C24 | C25 | 1.385888 |
| C25 | H45 | 1.081925 |
| C26 | C27 | 1.388669 |
| C26 | C28 | 1.389380 |
| C27 | C29 | 1.387025 |
| C27 | H46 | 1.082734 |
| C28 | H47 | 1.080484 |
| C28 | C30 | 1.388000 |
| C29 | C31 | 1.388422 |
| C29 | H48 | 1.082067 |
| C30 | H49 | 1.082147 |
| C30 | C31 | 1.388065 |
| C31 | H50 | 1.081665 |
Solvation input
| CPCM Dielectric | -0.03848027Eh |
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 | -1928.16970410 | Eh |
| Nuclear Repulsion | 3422.98088462 | Eh |
| Electronic Energy | -5351.15058871 | Eh |
| One Electron Energy | -9454.79723038 | Eh |
| Two Electron Energy | 4103.64664166 | Eh |
| Potential Energy | -3849.79116481 | Eh |
| Kinetic Energy | 1921.62146071 | Eh |
| Virial Ratio | 2.00340767 | |
| Dispersion correction | -0.030910306 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.74513 | -7.10823 | -1.36311 |
| y | 12.20215 | -11.51945 | 0.68270 |
| z | 10.33957 | -8.46717 | 1.87239 |
| μ [Debye] | 6.13727 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.1697041 | Eh |
| Final Single Point Energy | -1928.2006144 | |
| CPCM Dielectric | -0.03848027 | Eh |
| Nuclear Repulsion | 3422.98088462 | Eh |
| Dispersion correction | -0.030910306 | Eh |
Report data
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