GENERAL INFO
| Title: | Cyfluthrin_beta_CONF180_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455515 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H18Cl2FNO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.720659 |
| Cl2 | C15 | 1.722936 |
| F3 | C23 | 1.335741 |
| O4 | C14 | 1.345152 |
| O4 | C16 | 1.420755 |
| O5 | C14 | 1.203411 |
| O6 | C21 | 1.357774 |
| O6 | C24 | 1.371885 |
| N7 | C18 | 1.148312 |
| C8 | C10 | 1.515144 |
| C8 | C11 | 1.509247 |
| C8 | C12 | 1.509832 |
| C8 | C9 | 1.499656 |
| C9 | C10 | 1.521797 |
| C9 | C13 | 1.467287 |
| C9 | H30 | 1.084086 |
| C10 | H31 | 1.083815 |
| C10 | C14 | 1.471754 |
| C11 | H34 | 1.091483 |
| C11 | H32 | 1.091554 |
| C11 | H33 | 1.087180 |
| C12 | H37 | 1.089374 |
| C12 | H36 | 1.091391 |
| C12 | H35 | 1.091529 |
| C13 | H38 | 1.083540 |
| C13 | C15 | 1.327001 |
| C16 | C17 | 1.509461 |
| C16 | C18 | 1.464864 |
| C16 | H39 | 1.094531 |
| C17 | C20 | 1.390382 |
| C17 | C19 | 1.386381 |
| C19 | C21 | 1.387923 |
| C19 | H40 | 1.083649 |
| C20 | H41 | 1.082652 |
| C20 | C22 | 1.384157 |
| C21 | C23 | 1.387903 |
| C22 | C23 | 1.380112 |
| C22 | H42 | 1.082234 |
| C24 | C26 | 1.388876 |
| C24 | C25 | 1.387091 |
| C25 | H43 | 1.082807 |
| C25 | C27 | 1.387156 |
| C26 | C28 | 1.387662 |
| C26 | H44 | 1.082938 |
| C27 | C29 | 1.388101 |
| C27 | H45 | 1.082379 |
| C28 | H46 | 1.082375 |
| C28 | C29 | 1.388048 |
| C29 | H47 | 1.081968 |
Solvation input
| CPCM Dielectric | -0.03240202Eh |
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 | -2149.93888583 | Eh |
| Nuclear Repulsion | 2844.02078591 | Eh |
| Electronic Energy | -4993.95967174 | Eh |
| One Electron Energy | -8601.07536099 | Eh |
| Two Electron Energy | 3607.11568925 | Eh |
| Potential Energy | -4293.40368106 | Eh |
| Kinetic Energy | 2143.46479523 | Eh |
| Virial Ratio | 2.00302039 | |
| Dispersion correction | -0.023112852 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.95220 | -14.00418 | -0.05198 |
| y | -17.20950 | 17.33133 | 0.12183 |
| z | 8.20117 | -7.02853 | 1.17264 |
| μ [Debye] | 2.99958 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93888583 | Eh |
| Final Single Point Energy | -2149.96199868 | |
| CPCM Dielectric | -0.03240202 | Eh |
| Nuclear Repulsion | 2844.02078591 | Eh |
| Dispersion correction | -0.023112852 | Eh |
Report data
This HTML file
