GENERAL INFO
| Title: | Cyfluthrin_beta_CONF305_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455550 |
| 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 | 1.719097 |
| Cl2 | C15 | 1.720226 |
| F3 | C23 | 1.336458 |
| O4 | C16 | 1.426873 |
| O4 | C14 | 1.344273 |
| O5 | C14 | 1.204620 |
| O6 | C24 | 1.374303 |
| O6 | C21 | 1.354883 |
| N7 | C18 | 1.148190 |
| C8 | C11 | 1.508476 |
| C8 | C10 | 1.524462 |
| C8 | C12 | 1.509374 |
| C8 | C9 | 1.488380 |
| C9 | C13 | 1.479692 |
| C9 | H30 | 1.087547 |
| C9 | C10 | 1.513541 |
| C10 | H31 | 1.084024 |
| C10 | C14 | 1.470257 |
| C11 | H33 | 1.087523 |
| C11 | H32 | 1.091386 |
| C11 | H34 | 1.091713 |
| C12 | H37 | 1.091758 |
| C12 | H36 | 1.090460 |
| C12 | H35 | 1.091104 |
| C13 | H38 | 1.084348 |
| C13 | C15 | 1.325301 |
| C16 | C17 | 1.507230 |
| C16 | H39 | 1.093696 |
| C16 | C18 | 1.463813 |
| C17 | C20 | 1.388099 |
| C17 | C19 | 1.390933 |
| C19 | H40 | 1.082611 |
| C19 | C21 | 1.386439 |
| C20 | H41 | 1.082803 |
| C20 | C22 | 1.385921 |
| C21 | C23 | 1.391587 |
| C22 | H42 | 1.082259 |
| C22 | C23 | 1.376809 |
| C24 | C26 | 1.386556 |
| C24 | C25 | 1.389064 |
| C25 | H43 | 1.083576 |
| C25 | C27 | 1.387160 |
| C26 | H44 | 1.083261 |
| C26 | C28 | 1.388515 |
| C27 | H45 | 1.082568 |
| C27 | C29 | 1.389628 |
| C28 | H46 | 1.082949 |
| C28 | C29 | 1.388027 |
| C29 | H47 | 1.082192 |
Solvation input
| CPCM Dielectric | -0.02951247Eh |
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 | -2149.93675934 | Eh |
| Nuclear Repulsion | 2926.07095797 | Eh |
| Electronic Energy | -5076.00771731 | Eh |
| One Electron Energy | -8765.54254507 | Eh |
| Two Electron Energy | 3689.53482776 | Eh |
| Potential Energy | -4293.39593314 | Eh |
| Kinetic Energy | 2143.45917380 | Eh |
| Virial Ratio | 2.00302202 | |
| Dispersion correction | -0.024313683 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.45117 | 3.92489 | -1.52628 |
| y | -27.02880 | 25.88176 | -1.14703 |
| z | 6.21913 | -5.26748 | 0.95165 |
| μ [Debye] | 5.42236 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93675934 | Eh |
| Final Single Point Energy | -2149.96107302 | |
| CPCM Dielectric | -0.02951247 | Eh |
| Nuclear Repulsion | 2926.07095797 | Eh |
| Dispersion correction | -0.024313683 | Eh |
Report data
This HTML file
