GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF174_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456345 |
| 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 | 1.729332 |
| F2 | C18 | 1.332640 |
| F3 | C18 | 1.337269 |
| F4 | C18 | 1.338524 |
| O5 | C17 | 1.420283 |
| O5 | C15 | 1.343768 |
| O6 | C15 | 1.203509 |
| O7 | C26 | 1.370078 |
| O7 | C23 | 1.362063 |
| N8 | C20 | 1.148424 |
| C9 | C12 | 1.508267 |
| C9 | C10 | 1.503632 |
| C9 | C11 | 1.513583 |
| C9 | C13 | 1.509301 |
| C10 | H32 | 1.083243 |
| C10 | C11 | 1.524832 |
| C10 | C14 | 1.463369 |
| C11 | H33 | 1.083370 |
| C11 | C15 | 1.472571 |
| C12 | H36 | 1.091004 |
| C12 | H35 | 1.086166 |
| C12 | H34 | 1.091180 |
| C13 | H37 | 1.090300 |
| C13 | H38 | 1.091426 |
| C13 | H39 | 1.091249 |
| C14 | C16 | 1.328654 |
| C14 | H40 | 1.081154 |
| C16 | C18 | 1.495573 |
| C17 | C20 | 1.464942 |
| C17 | C19 | 1.511625 |
| C17 | H41 | 1.094747 |
| C19 | C22 | 1.390154 |
| C19 | C21 | 1.386208 |
| C21 | C23 | 1.389947 |
| C21 | H42 | 1.083533 |
| C22 | H43 | 1.082722 |
| C22 | C24 | 1.385654 |
| C23 | C25 | 1.387564 |
| C24 | H44 | 1.082028 |
| C24 | C25 | 1.386569 |
| C25 | H45 | 1.082728 |
| C26 | C28 | 1.389775 |
| C26 | C27 | 1.387012 |
| C27 | C29 | 1.387685 |
| C27 | H46 | 1.082900 |
| C28 | H47 | 1.083028 |
| C28 | C30 | 1.387272 |
| C29 | C31 | 1.387762 |
| C29 | H48 | 1.082325 |
| C30 | H49 | 1.082400 |
| C30 | C31 | 1.388710 |
| C31 | H50 | 1.082018 |
Solvation input
| CPCM Dielectric | -0.03141892Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1928.18763092 | Eh |
| Nuclear Repulsion | 3088.58777521 | Eh |
| Electronic Energy | -5016.77540613 | Eh |
| One Electron Energy | -8784.11825063 | Eh |
| Two Electron Energy | 3767.34284449 | Eh |
| Potential Energy | -3849.80590358 | Eh |
| Kinetic Energy | 1921.61827266 | Eh |
| Virial Ratio | 2.00341866 | |
| Dispersion correction | -0.024535334 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 41.78930 | -40.49326 | 1.29604 |
| y | -21.23517 | 21.19999 | -0.03518 |
| z | 1.70440 | -2.92226 | -1.21786 |
| μ [Debye] | 4.52137 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18763092 | Eh |
| Final Single Point Energy | -1928.21216625 | |
| CPCM Dielectric | -0.03141892 | Eh |
| Nuclear Repulsion | 3088.58777521 | Eh |
| Dispersion correction | -0.024535334 | Eh |
Report data
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