GENERAL INFO
| Title: | Cyfluthrin_beta_CONF82_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455594 |
| 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 | 1.719438 |
| Cl2 | C15 | 1.718556 |
| F3 | C23 | 1.336169 |
| O4 | C14 | 1.343033 |
| O4 | C16 | 1.417982 |
| O5 | C14 | 1.204321 |
| O6 | C24 | 1.374867 |
| O6 | C21 | 1.354578 |
| N7 | C18 | 1.148960 |
| C8 | C12 | 1.509884 |
| C8 | C11 | 1.508684 |
| C8 | C9 | 1.488258 |
| C8 | C10 | 1.516693 |
| C9 | H30 | 1.087468 |
| C9 | C10 | 1.521027 |
| C9 | C13 | 1.479271 |
| C10 | H31 | 1.083955 |
| C10 | C14 | 1.469755 |
| C11 | H32 | 1.091421 |
| C11 | H33 | 1.091732 |
| C11 | H34 | 1.087422 |
| C12 | H36 | 1.091309 |
| C12 | H35 | 1.091674 |
| C12 | H37 | 1.090565 |
| C13 | H38 | 1.084074 |
| C13 | C15 | 1.325508 |
| C16 | H39 | 1.094393 |
| C16 | C18 | 1.470417 |
| C16 | C17 | 1.508149 |
| C17 | C19 | 1.391938 |
| C17 | C20 | 1.383933 |
| C19 | H40 | 1.083189 |
| C19 | C21 | 1.382299 |
| C20 | H41 | 1.082152 |
| C20 | C22 | 1.390096 |
| C21 | C23 | 1.392798 |
| C22 | C23 | 1.375470 |
| C22 | H42 | 1.082227 |
| C24 | C25 | 1.385255 |
| C24 | C26 | 1.389178 |
| C25 | H43 | 1.082832 |
| C25 | C27 | 1.388645 |
| C26 | H44 | 1.083170 |
| C26 | C28 | 1.386858 |
| C27 | H45 | 1.082322 |
| C27 | C29 | 1.387259 |
| C28 | H46 | 1.082405 |
| C28 | C29 | 1.389263 |
| C29 | H47 | 1.081710 |
Solvation input
| CPCM Dielectric | -0.03466914Eh |
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 | -2149.93517465 | Eh |
| Nuclear Repulsion | 3098.71020738 | Eh |
| Electronic Energy | -5248.64538202 | Eh |
| One Electron Energy | -9111.25027081 | Eh |
| Two Electron Energy | 3862.60488878 | Eh |
| Potential Energy | -4293.41375318 | Eh |
| Kinetic Energy | 2143.47857853 | Eh |
| Virial Ratio | 2.00301220 | |
| Dispersion correction | -0.028040771 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.90668 | 5.92676 | -0.97993 |
| y | 20.51335 | -19.61677 | 0.89659 |
| z | -15.62905 | 12.85849 | -2.77055 |
| μ [Debye] | 7.80960 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93517465 | Eh |
| Final Single Point Energy | -2149.96321542 | |
| CPCM Dielectric | -0.03466914 | Eh |
| Nuclear Repulsion | 3098.71020738 | Eh |
| Dispersion correction | -0.028040771 | Eh |
Report data
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