GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF86_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456591 |
| 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 | 1.727699 |
| F2 | C18 | 1.332230 |
| F3 | C18 | 1.338310 |
| F4 | C18 | 1.338283 |
| O5 | C17 | 1.421218 |
| O5 | C15 | 1.333759 |
| O6 | C15 | 1.208007 |
| O7 | C26 | 1.376978 |
| O7 | C23 | 1.365106 |
| N8 | C20 | 1.150405 |
| C9 | C10 | 1.493305 |
| C9 | C12 | 1.508181 |
| C9 | C13 | 1.510158 |
| C9 | C11 | 1.520843 |
| C10 | C14 | 1.474847 |
| C10 | H32 | 1.085582 |
| C10 | C11 | 1.525231 |
| C11 | H33 | 1.083468 |
| C11 | C15 | 1.470829 |
| C12 | H34 | 1.086989 |
| C12 | H36 | 1.091024 |
| C12 | H35 | 1.091163 |
| C13 | H37 | 1.090956 |
| C13 | H38 | 1.091125 |
| C13 | H39 | 1.090404 |
| C14 | C16 | 1.326846 |
| C14 | H40 | 1.083572 |
| C16 | C18 | 1.494887 |
| C17 | C20 | 1.467746 |
| C17 | H41 | 1.093885 |
| C17 | C19 | 1.505993 |
| C19 | C21 | 1.391309 |
| C19 | C22 | 1.385373 |
| C21 | C23 | 1.386343 |
| C21 | H42 | 1.083912 |
| C22 | H43 | 1.082130 |
| C22 | C24 | 1.389156 |
| C23 | C25 | 1.391594 |
| C24 | C25 | 1.383233 |
| C24 | H44 | 1.081502 |
| C25 | H45 | 1.082482 |
| C26 | C28 | 1.388954 |
| C26 | C27 | 1.386084 |
| C27 | C29 | 1.388623 |
| C27 | H46 | 1.082543 |
| C28 | H47 | 1.082955 |
| C28 | C30 | 1.387148 |
| C29 | H48 | 1.082093 |
| C29 | C31 | 1.387536 |
| C30 | H49 | 1.082052 |
| C30 | C31 | 1.389316 |
| C31 | H50 | 1.081757 |
Solvation input
| CPCM Dielectric | -0.04289542Eh |
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 | -1928.17127729 | Eh |
| Nuclear Repulsion | 3427.92745486 | Eh |
| Electronic Energy | -5356.09873215 | Eh |
| One Electron Energy | -9462.04452041 | Eh |
| Two Electron Energy | 4105.94578826 | Eh |
| Potential Energy | -3849.77425360 | Eh |
| Kinetic Energy | 1921.60297631 | Eh |
| Virial Ratio | 2.00341814 | |
| Dispersion correction | -0.032239567 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.67456 | 10.51932 | -2.15524 |
| y | 3.01619 | -3.05069 | -0.03450 |
| z | -34.14913 | 34.79133 | 0.64220 |
| μ [Debye] | 5.71688 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17127729 | Eh |
| Final Single Point Energy | -1928.20351686 | |
| CPCM Dielectric | -0.04289542 | Eh |
| Nuclear Repulsion | 3427.92745486 | Eh |
| Dispersion correction | -0.032239567 | Eh |
Report data
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