GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF74_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456478 |
| 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 | 1.726655 |
| F2 | C18 | 1.337545 |
| F3 | C18 | 1.337365 |
| F4 | C18 | 1.332523 |
| O5 | C15 | 1.338115 |
| O5 | C17 | 1.426640 |
| O6 | C15 | 1.204897 |
| O7 | C23 | 1.361123 |
| O7 | C26 | 1.372024 |
| N8 | C20 | 1.148332 |
| C9 | C10 | 1.493992 |
| C9 | C13 | 1.510817 |
| C9 | C12 | 1.508701 |
| C9 | C11 | 1.518182 |
| C10 | H32 | 1.085282 |
| C10 | C14 | 1.470955 |
| C10 | C11 | 1.526793 |
| C11 | C15 | 1.473251 |
| C11 | H33 | 1.083375 |
| C12 | H35 | 1.086529 |
| C12 | H36 | 1.091542 |
| C12 | H34 | 1.091246 |
| C13 | H38 | 1.090594 |
| C13 | H37 | 1.091635 |
| C13 | H39 | 1.091362 |
| C14 | H40 | 1.082519 |
| C14 | C16 | 1.327004 |
| C16 | C18 | 1.494541 |
| C17 | C19 | 1.507949 |
| C17 | C20 | 1.464681 |
| C17 | H41 | 1.093505 |
| C19 | C21 | 1.390194 |
| C19 | C22 | 1.388773 |
| C21 | C23 | 1.388190 |
| C21 | H42 | 1.083733 |
| C22 | C24 | 1.387541 |
| C22 | H43 | 1.082124 |
| C23 | C25 | 1.389752 |
| C24 | H44 | 1.081948 |
| C24 | C25 | 1.384686 |
| C25 | H45 | 1.082745 |
| C26 | C28 | 1.386247 |
| C26 | C27 | 1.389449 |
| C27 | C29 | 1.386672 |
| C27 | H46 | 1.083165 |
| C28 | C30 | 1.388307 |
| C28 | H47 | 1.082240 |
| C29 | H48 | 1.082317 |
| C29 | C31 | 1.389092 |
| C30 | H49 | 1.082381 |
| C30 | C31 | 1.387388 |
| C31 | H50 | 1.082051 |
Solvation input
| CPCM Dielectric | -0.03160892Eh |
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 | -1928.18364372 | Eh |
| Nuclear Repulsion | 3404.70683632 | Eh |
| Electronic Energy | -5332.89048003 | Eh |
| One Electron Energy | -9417.06602975 | Eh |
| Two Electron Energy | 4084.17554971 | Eh |
| Potential Energy | -3849.80499072 | Eh |
| Kinetic Energy | 1921.62134700 | Eh |
| Virial Ratio | 2.00341498 | |
| Dispersion correction | -0.030176905 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.04938 | -15.15988 | -0.11050 |
| y | 13.49325 | -12.04082 | 1.45242 |
| z | -16.00775 | 16.12087 | 0.11312 |
| μ [Debye] | 3.71359 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18364372 | Eh |
| Final Single Point Energy | -1928.21382062 | |
| CPCM Dielectric | -0.03160892 | Eh |
| Nuclear Repulsion | 3404.70683632 | Eh |
| Dispersion correction | -0.030176905 | Eh |
Report data
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