GENERAL INFO
| Title: | Cyfluthrin_beta_CONF56_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455575 |
| 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 | 1.721403 |
| Cl2 | C15 | 1.722732 |
| F3 | C23 | 1.335687 |
| O4 | C16 | 1.420310 |
| O4 | C14 | 1.344903 |
| O5 | C14 | 1.202537 |
| O6 | C21 | 1.360497 |
| O6 | C24 | 1.370448 |
| N7 | C18 | 1.148477 |
| C8 | C9 | 1.505466 |
| C8 | C10 | 1.517814 |
| C8 | C12 | 1.508401 |
| C8 | C11 | 1.508949 |
| C9 | H30 | 1.084225 |
| C9 | C13 | 1.468226 |
| C9 | C10 | 1.509148 |
| C10 | C14 | 1.473611 |
| C10 | H31 | 1.084738 |
| C11 | H33 | 1.088617 |
| C11 | H32 | 1.091631 |
| C11 | H34 | 1.092076 |
| C12 | H37 | 1.091496 |
| C12 | H35 | 1.089424 |
| C12 | H36 | 1.091808 |
| C13 | H38 | 1.083566 |
| C13 | C15 | 1.327079 |
| C16 | H39 | 1.095424 |
| C16 | C18 | 1.464180 |
| C16 | C17 | 1.511663 |
| C17 | C19 | 1.390255 |
| C17 | C20 | 1.385063 |
| C19 | H40 | 1.083572 |
| C19 | C21 | 1.381479 |
| C20 | C22 | 1.387516 |
| C20 | H41 | 1.082352 |
| C21 | C23 | 1.390855 |
| C22 | H42 | 1.082236 |
| C22 | C23 | 1.377104 |
| C24 | C26 | 1.387579 |
| C24 | C25 | 1.388819 |
| C25 | C27 | 1.385534 |
| C25 | H43 | 1.082930 |
| C26 | C28 | 1.389409 |
| C26 | H44 | 1.082993 |
| C27 | C29 | 1.389199 |
| C27 | H45 | 1.082357 |
| C28 | C29 | 1.386757 |
| C28 | H46 | 1.082484 |
| C29 | H47 | 1.081857 |
Solvation input
| CPCM Dielectric | -0.03317849Eh |
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 | -2149.93829607 | Eh |
| Nuclear Repulsion | 2911.33079461 | Eh |
| Electronic Energy | -5061.26909069 | Eh |
| One Electron Energy | -8735.78247564 | Eh |
| Two Electron Energy | 3674.51338495 | Eh |
| Potential Energy | -4293.40999630 | Eh |
| Kinetic Energy | 2143.47170022 | Eh |
| Virial Ratio | 2.00301688 | |
| Dispersion correction | -0.025194257 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.11835 | -8.36747 | -0.24912 |
| y | -31.78659 | 31.11762 | -0.66897 |
| z | 5.68097 | -5.84740 | -0.16643 |
| μ [Debye] | 1.86313 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93829607 | Eh |
| Final Single Point Energy | -2149.96349033 | |
| CPCM Dielectric | -0.03317849 | Eh |
| Nuclear Repulsion | 2911.33079461 | Eh |
| Dispersion correction | -0.025194257 | Eh |
Report data
This HTML file
