GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF441_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456564 |
| 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 | 1.726446 |
| F2 | C18 | 1.332317 |
| F3 | C18 | 1.338139 |
| F4 | C18 | 1.338026 |
| O5 | C17 | 1.420177 |
| O5 | C15 | 1.335513 |
| O6 | C15 | 1.208268 |
| O7 | C23 | 1.362776 |
| O7 | C26 | 1.378690 |
| N8 | C20 | 1.150395 |
| C9 | C12 | 1.511431 |
| C9 | C13 | 1.509486 |
| C9 | C10 | 1.492139 |
| C9 | C11 | 1.526958 |
| C10 | H32 | 1.087406 |
| C10 | C14 | 1.477956 |
| C10 | C11 | 1.516135 |
| C11 | H33 | 1.083092 |
| C11 | C15 | 1.470952 |
| C12 | H36 | 1.086826 |
| C12 | H34 | 1.089866 |
| C12 | H35 | 1.091401 |
| C13 | H38 | 1.090167 |
| C13 | H39 | 1.091039 |
| C13 | H37 | 1.091320 |
| C14 | C16 | 1.324547 |
| C14 | H40 | 1.083070 |
| C16 | C18 | 1.494283 |
| C17 | H41 | 1.094094 |
| C17 | C20 | 1.467137 |
| C17 | C19 | 1.506836 |
| C19 | C22 | 1.388399 |
| C19 | C21 | 1.387615 |
| C21 | H42 | 1.084348 |
| C21 | C23 | 1.388736 |
| C22 | H43 | 1.082248 |
| C22 | C24 | 1.386474 |
| C23 | C25 | 1.391102 |
| C24 | H44 | 1.081779 |
| C24 | C25 | 1.386991 |
| C25 | H45 | 1.081545 |
| C26 | C28 | 1.387332 |
| C26 | C27 | 1.385652 |
| C27 | H46 | 1.082670 |
| C27 | C29 | 1.389043 |
| C28 | H47 | 1.082292 |
| C28 | C30 | 1.386889 |
| C29 | H48 | 1.082275 |
| C29 | C31 | 1.387994 |
| C30 | C31 | 1.389650 |
| C30 | H49 | 1.082093 |
| C31 | H50 | 1.081856 |
Solvation input
| CPCM Dielectric | -0.04116038Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1928.16839465 | Eh |
| Nuclear Repulsion | 3351.51454641 | Eh |
| Electronic Energy | -5279.68294106 | Eh |
| One Electron Energy | -9309.99047452 | Eh |
| Two Electron Energy | 4030.30753345 | Eh |
| Potential Energy | -3849.78229659 | Eh |
| Kinetic Energy | 1921.61390194 | Eh |
| Virial Ratio | 2.00341093 | |
| Dispersion correction | -0.030087998 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.23466 | -9.71778 | -1.48312 |
| y | -1.77006 | 1.60604 | -0.16402 |
| z | -14.52910 | 16.53770 | 2.00860 |
| μ [Debye] | 6.36010 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.16839465 | Eh |
| Final Single Point Energy | -1928.19848265 | |
| CPCM Dielectric | -0.04116038 | Eh |
| Nuclear Repulsion | 3351.51454641 | Eh |
| Dispersion correction | -0.030087998 | Eh |
Report data
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