GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF41_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456560 |
| 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 | 1.729103 |
| F2 | C18 | 1.338043 |
| F3 | C18 | 1.338763 |
| F4 | C18 | 1.333654 |
| O5 | C15 | 1.344116 |
| O5 | C17 | 1.427949 |
| O6 | C15 | 1.204229 |
| O7 | C23 | 1.369505 |
| O7 | C26 | 1.375157 |
| N8 | C20 | 1.150328 |
| C9 | C12 | 1.508410 |
| C9 | C11 | 1.514314 |
| C9 | C10 | 1.503856 |
| C9 | C13 | 1.508813 |
| C10 | C11 | 1.518743 |
| C10 | H32 | 1.083818 |
| C10 | C14 | 1.466033 |
| C11 | C15 | 1.472810 |
| C11 | H33 | 1.084068 |
| C12 | H36 | 1.091041 |
| C12 | H35 | 1.088298 |
| C12 | H34 | 1.091211 |
| C13 | H39 | 1.091182 |
| C13 | H37 | 1.091496 |
| C13 | H38 | 1.090581 |
| C14 | C16 | 1.327908 |
| C14 | H40 | 1.081536 |
| C16 | C18 | 1.494647 |
| C17 | C20 | 1.462634 |
| C17 | H41 | 1.094435 |
| C17 | C19 | 1.509240 |
| C19 | C22 | 1.391381 |
| C19 | C21 | 1.385629 |
| C21 | H42 | 1.082950 |
| C21 | C23 | 1.388747 |
| C22 | H43 | 1.083117 |
| C22 | C24 | 1.385294 |
| C23 | C25 | 1.385573 |
| C24 | H44 | 1.081543 |
| C24 | C25 | 1.388166 |
| C25 | H45 | 1.082423 |
| C26 | C28 | 1.387004 |
| C26 | C27 | 1.390108 |
| C27 | H46 | 1.083142 |
| C27 | C29 | 1.387273 |
| C28 | H47 | 1.082637 |
| C28 | C30 | 1.387963 |
| C29 | C31 | 1.388735 |
| C29 | H48 | 1.081776 |
| C30 | H49 | 1.082044 |
| C30 | C31 | 1.388069 |
| C31 | H50 | 1.081676 |
Solvation input
| CPCM Dielectric | -0.03802104Eh |
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 | -1928.17260452 | Eh |
| Nuclear Repulsion | 3263.96259141 | Eh |
| Electronic Energy | -5192.13519593 | Eh |
| One Electron Energy | -9134.69392385 | Eh |
| Two Electron Energy | 3942.55872792 | Eh |
| Potential Energy | -3849.76456397 | Eh |
| Kinetic Energy | 1921.59195945 | Eh |
| Virial Ratio | 2.00342458 | |
| Dispersion correction | -0.028348338 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.43952 | -32.13035 | 0.30917 |
| y | -11.36149 | 11.37442 | 0.01293 |
| z | -16.36752 | 14.21558 | -2.15194 |
| μ [Debye] | 5.52606 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17260452 | Eh |
| Final Single Point Energy | -1928.20095286 | |
| CPCM Dielectric | -0.03802104 | Eh |
| Nuclear Repulsion | 3263.96259141 | Eh |
| Dispersion correction | -0.028348338 | Eh |
Report data
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