GENERAL INFO
| Title: | Cyfluthrin_beta_CONF118_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455477 |
| 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 | 1.721789 |
| Cl2 | C15 | 1.722860 |
| F3 | C23 | 1.335539 |
| O4 | C16 | 1.419159 |
| O4 | C14 | 1.344236 |
| O5 | C14 | 1.203152 |
| O6 | C21 | 1.359403 |
| O6 | C24 | 1.371214 |
| N7 | C18 | 1.148545 |
| C8 | C11 | 1.508622 |
| C8 | C10 | 1.517693 |
| C8 | C12 | 1.509563 |
| C8 | C9 | 1.501676 |
| C9 | C10 | 1.515480 |
| C9 | C13 | 1.468191 |
| C9 | H30 | 1.084067 |
| C10 | H31 | 1.084191 |
| C10 | C14 | 1.472792 |
| C11 | H34 | 1.091916 |
| C11 | H32 | 1.091494 |
| C11 | H33 | 1.087935 |
| C12 | H36 | 1.091297 |
| C12 | H37 | 1.089264 |
| C12 | H35 | 1.091641 |
| C13 | C15 | 1.327088 |
| C13 | H38 | 1.083592 |
| C16 | H39 | 1.095004 |
| C16 | C18 | 1.465107 |
| C16 | C17 | 1.510918 |
| C17 | C20 | 1.388400 |
| C17 | C19 | 1.387763 |
| C19 | H40 | 1.083589 |
| C19 | C21 | 1.384531 |
| C20 | H41 | 1.082222 |
| C20 | C22 | 1.385815 |
| C21 | C23 | 1.389875 |
| C22 | H42 | 1.082217 |
| C22 | C23 | 1.378249 |
| C24 | C25 | 1.387664 |
| C24 | C26 | 1.388360 |
| C25 | H43 | 1.083084 |
| C25 | C27 | 1.389072 |
| C26 | H44 | 1.082834 |
| C26 | C28 | 1.385650 |
| C27 | H45 | 1.082388 |
| C27 | C29 | 1.386779 |
| C28 | H46 | 1.082374 |
| C28 | C29 | 1.389011 |
| C29 | H47 | 1.081898 |
Solvation input
| CPCM Dielectric | -0.03334423Eh |
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 | -2149.93933310 | Eh |
| Nuclear Repulsion | 2858.74386234 | Eh |
| Electronic Energy | -5008.68319544 | Eh |
| One Electron Energy | -8630.46923307 | Eh |
| Two Electron Energy | 3621.78603764 | Eh |
| Potential Energy | -4293.40410190 | Eh |
| Kinetic Energy | 2143.46476880 | Eh |
| Virial Ratio | 2.00302061 | |
| Dispersion correction | -0.023695229 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.33633 | -10.35767 | -1.02135 |
| y | -22.46761 | 21.87084 | -0.59677 |
| z | 12.03652 | -10.54353 | 1.49299 |
| μ [Debye] | 4.84165 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.9393331 | Eh |
| Final Single Point Energy | -2149.96302833 | |
| CPCM Dielectric | -0.03334423 | Eh |
| Nuclear Repulsion | 2858.74386234 | Eh |
| Dispersion correction | -0.023695229 | Eh |
Report data
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