GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF190_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456354 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C23H19ClF3NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C16 | 1.727378 |
| F2 | C18 | 1.338596 |
| F3 | C18 | 1.331801 |
| F4 | C18 | 1.337019 |
| O5 | C17 | 1.420973 |
| O5 | C15 | 1.345724 |
| O6 | C15 | 1.202503 |
| O7 | C23 | 1.362337 |
| O7 | C26 | 1.370045 |
| N8 | C20 | 1.148437 |
| C9 | C12 | 1.509634 |
| C9 | C13 | 1.510936 |
| C9 | C10 | 1.505086 |
| C9 | C11 | 1.501197 |
| C10 | C14 | 1.461637 |
| C10 | H32 | 1.083084 |
| C10 | C11 | 1.537071 |
| C11 | H33 | 1.083908 |
| C11 | C15 | 1.473537 |
| C12 | H34 | 1.091196 |
| C12 | H36 | 1.085349 |
| C12 | H35 | 1.091131 |
| C13 | H38 | 1.091282 |
| C13 | H39 | 1.090769 |
| C13 | H37 | 1.091423 |
| C14 | H40 | 1.081980 |
| C14 | C16 | 1.328508 |
| C16 | C18 | 1.494667 |
| C17 | C19 | 1.515047 |
| C17 | H41 | 1.093087 |
| C17 | C20 | 1.466525 |
| C19 | C21 | 1.386200 |
| C19 | C22 | 1.391575 |
| C21 | H42 | 1.082966 |
| C21 | C23 | 1.390655 |
| C22 | H43 | 1.082577 |
| C22 | C24 | 1.385047 |
| C23 | C25 | 1.387127 |
| C24 | C25 | 1.386301 |
| C24 | H44 | 1.081766 |
| C25 | H45 | 1.082637 |
| C26 | C28 | 1.387195 |
| C26 | C27 | 1.389806 |
| C27 | H46 | 1.082963 |
| C27 | C29 | 1.387268 |
| C28 | C30 | 1.387797 |
| C28 | H47 | 1.082887 |
| C29 | H48 | 1.082443 |
| C29 | C31 | 1.388655 |
| C30 | C31 | 1.387758 |
| C30 | H49 | 1.082411 |
| C31 | H50 | 1.082059 |
Solvation input
| CPCM Dielectric | -0.03284233Eh |
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 | -1928.18390996 | Eh |
| Nuclear Repulsion | 3302.76449863 | Eh |
| Electronic Energy | -5230.94840859 | Eh |
| One Electron Energy | -9213.65082381 | Eh |
| Two Electron Energy | 3982.70241523 | Eh |
| Potential Energy | -3849.81242439 | Eh |
| Kinetic Energy | 1921.62851443 | Eh |
| Virial Ratio | 2.00341138 | |
| Dispersion correction | -0.028100811 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.93554 | -28.77662 | 0.15891 |
| y | 3.04089 | -1.17959 | 1.86130 |
| z | -10.87924 | 12.16403 | 1.28479 |
| μ [Debye] | 5.76287 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18390996 | Eh |
| Final Single Point Energy | -1928.21201077 | |
| CPCM Dielectric | -0.03284233 | Eh |
| Nuclear Repulsion | 3302.76449863 | Eh |
| Dispersion correction | -0.028100811 | Eh |
Report data
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