GENERAL INFO
| Title: | Cyfluthrin_beta_CONF68_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455587 |
| 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 | 1.721255 |
| Cl2 | C15 | 1.722755 |
| F3 | C23 | 1.334848 |
| O4 | C14 | 1.344658 |
| O4 | C16 | 1.421336 |
| O5 | C14 | 1.202818 |
| O6 | C24 | 1.370932 |
| O6 | C21 | 1.361587 |
| N7 | C18 | 1.148283 |
| C8 | C9 | 1.502988 |
| C8 | C10 | 1.518118 |
| C8 | C12 | 1.509119 |
| C8 | C11 | 1.509091 |
| C9 | H30 | 1.084015 |
| C9 | C13 | 1.467529 |
| C9 | C10 | 1.512779 |
| C10 | C14 | 1.472767 |
| C10 | H31 | 1.084407 |
| C11 | H33 | 1.091995 |
| C11 | H34 | 1.091449 |
| C11 | H32 | 1.087948 |
| C12 | H37 | 1.091399 |
| C12 | H35 | 1.089280 |
| C12 | H36 | 1.091577 |
| C13 | H38 | 1.083441 |
| C13 | C15 | 1.326837 |
| C16 | C18 | 1.464587 |
| C16 | C17 | 1.510765 |
| C16 | H39 | 1.094908 |
| C17 | C19 | 1.391253 |
| C17 | C20 | 1.385567 |
| C19 | H40 | 1.083734 |
| C19 | C21 | 1.381998 |
| C20 | C22 | 1.387504 |
| C20 | H41 | 1.082050 |
| C21 | C23 | 1.391186 |
| C22 | C23 | 1.376624 |
| C22 | H42 | 1.081979 |
| C24 | C25 | 1.387542 |
| C24 | C26 | 1.389299 |
| C25 | C27 | 1.389301 |
| C25 | H43 | 1.082814 |
| C26 | H44 | 1.082798 |
| C26 | C28 | 1.385272 |
| C27 | C29 | 1.386463 |
| C27 | H45 | 1.082271 |
| C28 | C29 | 1.389168 |
| C28 | H46 | 1.082396 |
| C29 | H47 | 1.081738 |
Solvation input
| CPCM Dielectric | -0.03291799Eh |
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 | -2149.93940604 | Eh |
| Nuclear Repulsion | 2884.63388026 | Eh |
| Electronic Energy | -5034.57328630 | Eh |
| One Electron Energy | -8682.40210107 | Eh |
| Two Electron Energy | 3647.82881477 | Eh |
| Potential Energy | -4293.40664767 | Eh |
| Kinetic Energy | 2143.46724163 | Eh |
| Virial Ratio | 2.00301948 | |
| Dispersion correction | -0.024348544 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.10943 | -5.43194 | -0.32250 |
| y | -33.13124 | 32.53839 | -0.59285 |
| z | -1.96407 | 1.41489 | -0.54918 |
| μ [Debye] | 2.21163 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93940604 | Eh |
| Final Single Point Energy | -2149.96375458 | |
| CPCM Dielectric | -0.03291799 | Eh |
| Nuclear Repulsion | 2884.63388026 | Eh |
| Dispersion correction | -0.024348544 | Eh |
Report data
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