GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF60_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456575 |
| 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 | 1.729558 |
| F2 | C18 | 1.332154 |
| F3 | C18 | 1.337828 |
| F4 | C18 | 1.338267 |
| O5 | C17 | 1.428169 |
| O5 | C15 | 1.345585 |
| O6 | C15 | 1.205350 |
| O7 | C23 | 1.369330 |
| O7 | C26 | 1.375266 |
| N8 | C20 | 1.150047 |
| C9 | C11 | 1.514673 |
| C9 | C13 | 1.508916 |
| C9 | C10 | 1.502687 |
| C9 | C12 | 1.508554 |
| C10 | C11 | 1.525548 |
| C10 | H32 | 1.083338 |
| C10 | C14 | 1.463199 |
| C11 | H33 | 1.083345 |
| C11 | C15 | 1.470825 |
| C12 | H36 | 1.086230 |
| C12 | H35 | 1.091069 |
| C12 | H34 | 1.090909 |
| C13 | H38 | 1.090027 |
| C13 | H37 | 1.091127 |
| C13 | H39 | 1.091117 |
| C14 | H40 | 1.080896 |
| C14 | C16 | 1.328922 |
| C16 | C18 | 1.495201 |
| C17 | C19 | 1.508368 |
| C17 | H41 | 1.093975 |
| C17 | C20 | 1.461834 |
| C19 | C22 | 1.391360 |
| C19 | C21 | 1.386178 |
| C21 | H42 | 1.082782 |
| C21 | C23 | 1.388734 |
| C22 | H43 | 1.083112 |
| C22 | C24 | 1.385265 |
| C23 | C25 | 1.385841 |
| C24 | H44 | 1.081674 |
| C24 | C25 | 1.388110 |
| C25 | H45 | 1.082414 |
| C26 | C28 | 1.387217 |
| C26 | C27 | 1.390571 |
| C27 | H46 | 1.083047 |
| C27 | C29 | 1.387313 |
| C28 | H47 | 1.082717 |
| C28 | C30 | 1.387879 |
| C29 | H48 | 1.082527 |
| C29 | C31 | 1.388732 |
| C30 | C31 | 1.388073 |
| C30 | H49 | 1.082114 |
| C31 | H50 | 1.081681 |
Solvation input
| CPCM Dielectric | -0.03635214Eh |
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 | -1928.17305209 | Eh |
| Nuclear Repulsion | 3209.26445244 | Eh |
| Electronic Energy | -5137.43750453 | Eh |
| One Electron Energy | -9025.10613994 | Eh |
| Two Electron Energy | 3887.66863541 | Eh |
| Potential Energy | -3849.76447775 | Eh |
| Kinetic Energy | 1921.59142567 | Eh |
| Virial Ratio | 2.00342509 | |
| Dispersion correction | -0.027062524 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.60618 | -29.40632 | 0.19986 |
| y | -27.35468 | 26.21108 | -1.14360 |
| z | -16.84995 | 14.61533 | -2.23462 |
| μ [Debye] | 6.40074 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17305209 | Eh |
| Final Single Point Energy | -1928.20011461 | |
| CPCM Dielectric | -0.03635214 | Eh |
| Nuclear Repulsion | 3209.26445244 | Eh |
| Dispersion correction | -0.027062524 | Eh |
Report data
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