GENERAL INFO
| Title: | Cyfluthrin_beta_CONF367_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455558 |
| 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 | 1.719156 |
| Cl2 | C15 | 1.719771 |
| F3 | C23 | 1.335595 |
| O4 | C14 | 1.345799 |
| O4 | C16 | 1.418885 |
| O5 | C14 | 1.204783 |
| O6 | C21 | 1.358341 |
| O6 | C24 | 1.372680 |
| N7 | C18 | 1.148658 |
| C8 | C12 | 1.509226 |
| C8 | C11 | 1.507648 |
| C8 | C9 | 1.487878 |
| C8 | C10 | 1.525643 |
| C9 | H30 | 1.087623 |
| C9 | C13 | 1.478854 |
| C9 | C10 | 1.512596 |
| C10 | C14 | 1.469301 |
| C10 | H31 | 1.084110 |
| C11 | H33 | 1.088122 |
| C11 | H32 | 1.091800 |
| C11 | H34 | 1.091484 |
| C12 | H37 | 1.091947 |
| C12 | H35 | 1.090987 |
| C12 | H36 | 1.090508 |
| C13 | H38 | 1.084173 |
| C13 | C15 | 1.325196 |
| C16 | C17 | 1.506487 |
| C16 | C18 | 1.471092 |
| C16 | H39 | 1.094199 |
| C17 | C19 | 1.391627 |
| C17 | C20 | 1.386057 |
| C19 | C21 | 1.383157 |
| C19 | H40 | 1.083712 |
| C20 | C22 | 1.387509 |
| C20 | H41 | 1.082201 |
| C21 | C23 | 1.393655 |
| C22 | H42 | 1.082169 |
| C22 | C23 | 1.375923 |
| C24 | C25 | 1.387179 |
| C24 | C26 | 1.387739 |
| C25 | H43 | 1.082774 |
| C25 | C27 | 1.386449 |
| C26 | H44 | 1.083211 |
| C26 | C28 | 1.388460 |
| C27 | C29 | 1.388381 |
| C27 | H45 | 1.082281 |
| C28 | C29 | 1.387660 |
| C28 | H46 | 1.082377 |
| C29 | H47 | 1.081838 |
Solvation input
| CPCM Dielectric | -0.03408527Eh |
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 | -2149.93721778 | Eh |
| Nuclear Repulsion | 2891.62747085 | Eh |
| Electronic Energy | -5041.56468863 | Eh |
| One Electron Energy | -8697.05793946 | Eh |
| Two Electron Energy | 3655.49325083 | Eh |
| Potential Energy | -4293.40947585 | Eh |
| Kinetic Energy | 2143.47225807 | Eh |
| Virial Ratio | 2.00301612 | |
| Dispersion correction | -0.023773093 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.43136 | -4.03116 | -0.59980 |
| y | 2.32605 | -2.16463 | 0.16142 |
| z | -29.77098 | 26.28555 | -3.48543 |
| μ [Debye] | 8.99883 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93721778 | Eh |
| Final Single Point Energy | -2149.96099087 | |
| CPCM Dielectric | -0.03408527 | Eh |
| Nuclear Repulsion | 2891.62747085 | Eh |
| Dispersion correction | -0.023773093 | Eh |
Report data
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