GENERAL INFO
| Title: | Cyfluthrin_beta_CONF22_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455531 |
| 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 | 1.719006 |
| Cl2 | C15 | 1.722571 |
| F3 | C23 | 1.335418 |
| O4 | C14 | 1.349419 |
| O4 | C16 | 1.414194 |
| O5 | C14 | 1.202724 |
| O6 | C24 | 1.369400 |
| O6 | C21 | 1.360731 |
| N7 | C18 | 1.148659 |
| C8 | C11 | 1.509292 |
| C8 | C10 | 1.513755 |
| C8 | C12 | 1.510484 |
| C8 | C9 | 1.492682 |
| C9 | H30 | 1.084946 |
| C9 | C13 | 1.469617 |
| C9 | C10 | 1.530480 |
| C10 | H31 | 1.083634 |
| C10 | C14 | 1.469037 |
| C11 | H33 | 1.090862 |
| C11 | H32 | 1.086715 |
| C11 | H34 | 1.091326 |
| C12 | H36 | 1.091521 |
| C12 | H37 | 1.091101 |
| C12 | H35 | 1.089799 |
| C13 | H38 | 1.082977 |
| C13 | C15 | 1.326807 |
| C16 | H39 | 1.094060 |
| C16 | C17 | 1.516462 |
| C16 | C18 | 1.468667 |
| C17 | C19 | 1.391256 |
| C17 | C20 | 1.387096 |
| C19 | H40 | 1.083333 |
| C19 | C21 | 1.382908 |
| C20 | H41 | 1.082218 |
| C20 | C22 | 1.387434 |
| C21 | C23 | 1.388889 |
| C22 | C23 | 1.375569 |
| C22 | H42 | 1.082169 |
| C24 | C26 | 1.389112 |
| C24 | C25 | 1.388314 |
| C25 | C27 | 1.389382 |
| C25 | H43 | 1.082771 |
| C26 | H44 | 1.082907 |
| C26 | C28 | 1.385423 |
| C27 | H45 | 1.082421 |
| C27 | C29 | 1.386552 |
| C28 | H46 | 1.082419 |
| C28 | C29 | 1.389222 |
| C29 | H47 | 1.081845 |
Solvation input
| CPCM Dielectric | -0.03348570Eh |
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 | -2149.93561753 | Eh |
| Nuclear Repulsion | 3102.44900816 | Eh |
| Electronic Energy | -5252.38462568 | Eh |
| One Electron Energy | -9118.92846486 | Eh |
| Two Electron Energy | 3866.54383918 | Eh |
| Potential Energy | -4293.41582577 | Eh |
| Kinetic Energy | 2143.48020825 | Eh |
| Virial Ratio | 2.00301165 | |
| Dispersion correction | -0.027392021 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.97327 | 2.88545 | -1.08782 |
| y | 17.63430 | -16.95307 | 0.68123 |
| z | 11.27925 | -12.38012 | -1.10087 |
| μ [Debye] | 4.29807 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93561753 | Eh |
| Final Single Point Energy | -2149.96300955 | |
| CPCM Dielectric | -0.0334857 | Eh |
| Nuclear Repulsion | 3102.44900816 | Eh |
| Dispersion correction | -0.027392021 | Eh |
Report data
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