GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF259_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456540 |
| 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 | 1.727489 |
| F2 | C18 | 1.331647 |
| F3 | C18 | 1.337551 |
| F4 | C18 | 1.338836 |
| O5 | C15 | 1.334692 |
| O5 | C17 | 1.421613 |
| O6 | C15 | 1.207233 |
| O7 | C26 | 1.376948 |
| O7 | C23 | 1.365314 |
| N8 | C20 | 1.150191 |
| C9 | C13 | 1.508810 |
| C9 | C10 | 1.496320 |
| C9 | C11 | 1.517376 |
| C9 | C12 | 1.508677 |
| C10 | H32 | 1.085515 |
| C10 | C14 | 1.473102 |
| C10 | C11 | 1.520308 |
| C11 | C15 | 1.472404 |
| C11 | H33 | 1.083889 |
| C12 | H36 | 1.088347 |
| C12 | H34 | 1.091063 |
| C12 | H35 | 1.090951 |
| C13 | H37 | 1.091255 |
| C13 | H39 | 1.090976 |
| C13 | H38 | 1.090172 |
| C14 | C16 | 1.326588 |
| C14 | H40 | 1.083133 |
| C16 | C18 | 1.494592 |
| C17 | C20 | 1.467724 |
| C17 | H41 | 1.093988 |
| C17 | C19 | 1.506058 |
| C19 | C22 | 1.389685 |
| C19 | C21 | 1.387199 |
| C21 | H42 | 1.083062 |
| C21 | C23 | 1.389684 |
| C22 | H43 | 1.083432 |
| C22 | C24 | 1.385673 |
| C23 | C25 | 1.388080 |
| C24 | H44 | 1.081526 |
| C24 | C25 | 1.386413 |
| C25 | H45 | 1.082394 |
| C26 | C27 | 1.385701 |
| C26 | C28 | 1.388775 |
| C27 | H46 | 1.082504 |
| C27 | C29 | 1.388611 |
| C28 | H47 | 1.083000 |
| C28 | C30 | 1.387035 |
| C29 | H48 | 1.082023 |
| C29 | C31 | 1.387572 |
| C30 | H49 | 1.081996 |
| C30 | C31 | 1.389548 |
| C31 | H50 | 1.081706 |
Solvation input
| CPCM Dielectric | -0.04188212Eh |
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 | -1928.17132104 | Eh |
| Nuclear Repulsion | 3328.88140015 | Eh |
| Electronic Energy | -5257.05272120 | Eh |
| One Electron Energy | -9264.83488924 | Eh |
| Two Electron Energy | 4007.78216804 | Eh |
| Potential Energy | -3849.78514229 | Eh |
| Kinetic Energy | 1921.61382125 | Eh |
| Virial Ratio | 2.00341250 | |
| Dispersion correction | -0.029027404 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.03448 | -20.08838 | -1.05391 |
| y | 11.14725 | -10.72481 | 0.42244 |
| z | 11.25410 | -11.85213 | -0.59803 |
| μ [Debye] | 3.26185 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17132104 | Eh |
| Final Single Point Energy | -1928.20034845 | |
| CPCM Dielectric | -0.04188212 | Eh |
| Nuclear Repulsion | 3328.88140015 | Eh |
| Dispersion correction | -0.029027404 | Eh |
Report data
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