GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF171_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456519 |
| 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 | 1.727077 |
| F2 | C18 | 1.338088 |
| F3 | C18 | 1.337249 |
| F4 | C18 | 1.331772 |
| O5 | C17 | 1.424480 |
| O5 | C15 | 1.336668 |
| O6 | C15 | 1.206052 |
| O7 | C26 | 1.376049 |
| O7 | C23 | 1.365423 |
| N8 | C20 | 1.150111 |
| C9 | C10 | 1.500183 |
| C9 | C13 | 1.507473 |
| C9 | C11 | 1.513119 |
| C9 | C12 | 1.508890 |
| C10 | C11 | 1.518925 |
| C10 | H32 | 1.085193 |
| C10 | C14 | 1.471256 |
| C11 | H33 | 1.084328 |
| C11 | C15 | 1.474677 |
| C12 | H35 | 1.088900 |
| C12 | H36 | 1.091062 |
| C12 | H34 | 1.090875 |
| C13 | H37 | 1.091242 |
| C13 | H38 | 1.090134 |
| C13 | H39 | 1.091013 |
| C14 | H40 | 1.082622 |
| C14 | C16 | 1.326757 |
| C16 | C18 | 1.493895 |
| C17 | H41 | 1.093539 |
| C17 | C20 | 1.466463 |
| C17 | C19 | 1.504778 |
| C19 | C21 | 1.386937 |
| C19 | C22 | 1.389140 |
| C21 | H42 | 1.083366 |
| C21 | C23 | 1.387933 |
| C22 | H43 | 1.082785 |
| C22 | C24 | 1.386241 |
| C23 | C25 | 1.389109 |
| C24 | C25 | 1.387052 |
| C24 | H44 | 1.081489 |
| C25 | H45 | 1.082048 |
| C26 | C28 | 1.385824 |
| C26 | C27 | 1.388551 |
| C27 | C29 | 1.387009 |
| C27 | H46 | 1.082787 |
| C28 | C30 | 1.388425 |
| C28 | H47 | 1.082356 |
| C29 | H48 | 1.081873 |
| C29 | C31 | 1.389106 |
| C30 | H49 | 1.081878 |
| C30 | C31 | 1.387572 |
| C31 | H50 | 1.081688 |
Solvation input
| CPCM Dielectric | -0.04008395Eh |
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 | -1928.17120328 | Eh |
| Nuclear Repulsion | 3297.00385834 | Eh |
| Electronic Energy | -5225.17506163 | Eh |
| One Electron Energy | -9201.31146178 | Eh |
| Two Electron Energy | 3976.13640016 | Eh |
| Potential Energy | -3849.79614587 | Eh |
| Kinetic Energy | 1921.62494259 | Eh |
| Virial Ratio | 2.00340663 | |
| Dispersion correction | -0.028634344 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.18409 | -18.52012 | -1.33603 |
| y | 4.64885 | -4.77592 | -0.12707 |
| z | 2.13937 | -2.51544 | -0.37606 |
| μ [Debye] | 3.54264 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17120328 | Eh |
| Final Single Point Energy | -1928.19983762 | |
| CPCM Dielectric | -0.04008395 | Eh |
| Nuclear Repulsion | 3297.00385834 | Eh |
| Dispersion correction | -0.028634344 | Eh |
Report data
This HTML file
