GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF29_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456544 |
| 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 | 1.728124 |
| F2 | C18 | 1.338399 |
| F3 | C18 | 1.337126 |
| F4 | C18 | 1.331951 |
| O5 | C15 | 1.348907 |
| O5 | C17 | 1.418223 |
| O6 | C15 | 1.204392 |
| O7 | C23 | 1.364185 |
| O7 | C26 | 1.374627 |
| N8 | C20 | 1.150176 |
| C9 | C10 | 1.508374 |
| C9 | C12 | 1.509204 |
| C9 | C13 | 1.510232 |
| C9 | C11 | 1.499726 |
| C10 | H32 | 1.083513 |
| C10 | C14 | 1.464772 |
| C10 | C11 | 1.532542 |
| C11 | C15 | 1.471207 |
| C11 | H33 | 1.083733 |
| C12 | H36 | 1.085846 |
| C12 | H34 | 1.091003 |
| C12 | H35 | 1.090916 |
| C13 | H39 | 1.090324 |
| C13 | H37 | 1.091232 |
| C13 | H38 | 1.090883 |
| C14 | C16 | 1.328229 |
| C14 | H40 | 1.082747 |
| C16 | C18 | 1.495589 |
| C17 | C19 | 1.516778 |
| C17 | H41 | 1.093163 |
| C17 | C20 | 1.466952 |
| C19 | C21 | 1.392419 |
| C19 | C22 | 1.386240 |
| C21 | H42 | 1.082827 |
| C21 | C23 | 1.387057 |
| C22 | C24 | 1.389321 |
| C22 | H43 | 1.082101 |
| C23 | C25 | 1.390670 |
| C24 | H44 | 1.081782 |
| C24 | C25 | 1.383182 |
| C25 | H45 | 1.082478 |
| C26 | C28 | 1.386568 |
| C26 | C27 | 1.389701 |
| C27 | H46 | 1.083020 |
| C27 | C29 | 1.387391 |
| C28 | C30 | 1.388115 |
| C28 | H47 | 1.081229 |
| C29 | C31 | 1.389491 |
| C29 | H48 | 1.082218 |
| C30 | H49 | 1.082276 |
| C30 | C31 | 1.387950 |
| C31 | H50 | 1.081731 |
Solvation input
| CPCM Dielectric | -0.03871965Eh |
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 | -1928.17026997 | Eh |
| Nuclear Repulsion | 3436.35521324 | Eh |
| Electronic Energy | -5364.52548321 | Eh |
| One Electron Energy | -9480.06964760 | Eh |
| Two Electron Energy | 4115.54416439 | Eh |
| Potential Energy | -3849.76401132 | Eh |
| Kinetic Energy | 1921.59374135 | Eh |
| Virial Ratio | 2.00342243 | |
| Dispersion correction | -0.031399587 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.05183 | -11.10102 | -1.04920 |
| y | 13.30230 | -13.37760 | -0.07530 |
| z | 21.79052 | -19.16680 | 2.62372 |
| μ [Debye] | 7.18497 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17026997 | Eh |
| Final Single Point Energy | -1928.20166955 | |
| CPCM Dielectric | -0.03871965 | Eh |
| Nuclear Repulsion | 3436.35521324 | Eh |
| Dispersion correction | -0.031399587 | Eh |
Report data
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