GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF68_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456580 |
| 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 | 1.729039 |
| F2 | C18 | 1.338487 |
| F3 | C18 | 1.339018 |
| F4 | C18 | 1.331772 |
| O5 | C15 | 1.350278 |
| O5 | C17 | 1.411957 |
| O6 | C15 | 1.203817 |
| O7 | C26 | 1.375735 |
| O7 | C23 | 1.372445 |
| N8 | C20 | 1.150401 |
| C9 | C10 | 1.507623 |
| C9 | C12 | 1.507926 |
| C9 | C13 | 1.508194 |
| C9 | C11 | 1.514471 |
| C10 | H32 | 1.083278 |
| C10 | C14 | 1.465587 |
| C10 | C11 | 1.518788 |
| C11 | C15 | 1.471276 |
| C11 | H33 | 1.083757 |
| C12 | H34 | 1.087343 |
| C12 | H35 | 1.091038 |
| C12 | H36 | 1.091297 |
| C13 | H38 | 1.090285 |
| C13 | H39 | 1.091455 |
| C13 | H37 | 1.091089 |
| C14 | C16 | 1.329676 |
| C14 | H40 | 1.081131 |
| C16 | C18 | 1.496332 |
| C17 | C19 | 1.518087 |
| C17 | H41 | 1.094010 |
| C17 | C20 | 1.469340 |
| C19 | C21 | 1.385002 |
| C19 | C22 | 1.392605 |
| C21 | H42 | 1.083223 |
| C21 | C23 | 1.389819 |
| C22 | C24 | 1.385124 |
| C22 | H43 | 1.083297 |
| C23 | C25 | 1.384480 |
| C24 | C25 | 1.388321 |
| C24 | H44 | 1.082291 |
| C25 | H45 | 1.082325 |
| C26 | C28 | 1.389664 |
| C26 | C27 | 1.386789 |
| C27 | C29 | 1.388623 |
| C27 | H46 | 1.082763 |
| C28 | H47 | 1.082922 |
| C28 | C30 | 1.386088 |
| C29 | C31 | 1.388271 |
| C29 | H48 | 1.082282 |
| C30 | H49 | 1.080927 |
| C30 | C31 | 1.389276 |
| C31 | H50 | 1.081225 |
Solvation input
| CPCM Dielectric | -0.03923821Eh |
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 | -1928.17101482 | Eh |
| Nuclear Repulsion | 3347.70872520 | Eh |
| Electronic Energy | -5275.87974003 | Eh |
| One Electron Energy | -9302.93394530 | Eh |
| Two Electron Energy | 4027.05420527 | Eh |
| Potential Energy | -3849.73552314 | Eh |
| Kinetic Energy | 1921.56450832 | Eh |
| Virial Ratio | 2.00343809 | |
| Dispersion correction | -0.030196635 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.73443 | -23.17941 | 0.55502 |
| y | 10.25497 | -9.26525 | 0.98972 |
| z | 16.69355 | -14.03670 | 2.65685 |
| μ [Debye] | 7.34332 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17101482 | Eh |
| Final Single Point Energy | -1928.20121146 | |
| CPCM Dielectric | -0.03923821 | Eh |
| Nuclear Repulsion | 3347.7087252 | Eh |
| Dispersion correction | -0.030196635 | Eh |
Report data
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