GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF71_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456475 |
| 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 | 1.729268 |
| F2 | C18 | 1.331738 |
| F3 | C18 | 1.337727 |
| F4 | C18 | 1.337975 |
| O5 | C15 | 1.342932 |
| O5 | C17 | 1.427795 |
| O6 | C15 | 1.204115 |
| O7 | C23 | 1.364926 |
| O7 | C26 | 1.368412 |
| N8 | C20 | 1.148203 |
| C9 | C11 | 1.512637 |
| C9 | C13 | 1.509525 |
| C9 | C10 | 1.503716 |
| C9 | C12 | 1.508998 |
| C10 | C11 | 1.526765 |
| C10 | H32 | 1.083317 |
| C10 | C14 | 1.463268 |
| C11 | H33 | 1.083310 |
| C11 | C15 | 1.473003 |
| C12 | H34 | 1.091287 |
| C12 | H35 | 1.085712 |
| C12 | H36 | 1.091030 |
| C13 | H38 | 1.090355 |
| C13 | H39 | 1.091444 |
| C13 | H37 | 1.091429 |
| C14 | C16 | 1.329362 |
| C14 | H40 | 1.081561 |
| C16 | C18 | 1.495767 |
| C17 | C19 | 1.508622 |
| C17 | H41 | 1.093979 |
| C17 | C20 | 1.463861 |
| C19 | C22 | 1.391599 |
| C19 | C21 | 1.387188 |
| C21 | H42 | 1.082987 |
| C21 | C23 | 1.389241 |
| C22 | H43 | 1.083066 |
| C22 | C24 | 1.385038 |
| C23 | C25 | 1.386003 |
| C24 | H44 | 1.081880 |
| C24 | C25 | 1.387448 |
| C25 | H45 | 1.082752 |
| C26 | C28 | 1.388544 |
| C26 | C27 | 1.390283 |
| C27 | H46 | 1.082706 |
| C27 | C29 | 1.387903 |
| C28 | H47 | 1.083041 |
| C28 | C30 | 1.386741 |
| C29 | H48 | 1.082709 |
| C29 | C31 | 1.387859 |
| C30 | H49 | 1.082404 |
| C30 | C31 | 1.388275 |
| C31 | H50 | 1.081944 |
Solvation input
| CPCM Dielectric | -0.03067780Eh |
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 | -1928.18703944 | Eh |
| Nuclear Repulsion | 3182.11265196 | Eh |
| Electronic Energy | -5110.29969140 | Eh |
| One Electron Energy | -8970.71003112 | Eh |
| Two Electron Energy | 3860.41033973 | Eh |
| Potential Energy | -3849.79879428 | Eh |
| Kinetic Energy | 1921.61175485 | Eh |
| Virial Ratio | 2.00342175 | |
| Dispersion correction | -0.026563073 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.60690 | -25.58322 | 0.02369 |
| y | -36.66439 | 34.83963 | -1.82476 |
| z | -12.64853 | 10.82060 | -1.82793 |
| μ [Debye] | 6.56535 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18703944 | Eh |
| Final Single Point Energy | -1928.21360251 | |
| CPCM Dielectric | -0.0306778 | Eh |
| Nuclear Repulsion | 3182.11265196 | Eh |
| Dispersion correction | -0.026563073 | Eh |
Report data
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