GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF417_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456561 |
| 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 | 1.725669 |
| F2 | C18 | 1.336780 |
| F3 | C18 | 1.336454 |
| F4 | C18 | 1.331162 |
| O5 | C15 | 1.342500 |
| O5 | C17 | 1.421562 |
| O6 | C15 | 1.205796 |
| O7 | C26 | 1.379463 |
| O7 | C23 | 1.364890 |
| N8 | C20 | 1.150874 |
| C9 | C10 | 1.487108 |
| C9 | C13 | 1.510507 |
| C9 | C12 | 1.508548 |
| C9 | C11 | 1.515670 |
| C10 | H32 | 1.086233 |
| C10 | C14 | 1.476314 |
| C10 | C11 | 1.529586 |
| C11 | C15 | 1.470402 |
| C11 | H33 | 1.083406 |
| C12 | H34 | 1.091290 |
| C12 | H36 | 1.086260 |
| C12 | H35 | 1.090922 |
| C13 | H39 | 1.091116 |
| C13 | H38 | 1.090125 |
| C13 | H37 | 1.091058 |
| C14 | C16 | 1.325683 |
| C14 | H40 | 1.083119 |
| C16 | C18 | 1.494868 |
| C17 | C19 | 1.507482 |
| C17 | C20 | 1.470427 |
| C17 | H41 | 1.093945 |
| C19 | C22 | 1.384199 |
| C19 | C21 | 1.390394 |
| C21 | H42 | 1.083306 |
| C21 | C23 | 1.384005 |
| C22 | C24 | 1.391264 |
| C22 | H43 | 1.082234 |
| C23 | C25 | 1.392208 |
| C24 | C25 | 1.384124 |
| C24 | H44 | 1.081802 |
| C25 | H45 | 1.082870 |
| C26 | C28 | 1.389099 |
| C26 | C27 | 1.385246 |
| C27 | C29 | 1.389613 |
| C27 | H46 | 1.082935 |
| C28 | H47 | 1.083366 |
| C28 | C30 | 1.386924 |
| C29 | C31 | 1.387880 |
| C29 | H48 | 1.082424 |
| C30 | H49 | 1.082169 |
| C30 | C31 | 1.390216 |
| C31 | H50 | 1.081920 |
Solvation input
| CPCM Dielectric | -0.04376564Eh |
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 | -1928.17020127 | Eh |
| Nuclear Repulsion | 3374.63566459 | Eh |
| Electronic Energy | -5302.80586586 | Eh |
| One Electron Energy | -9358.18244753 | Eh |
| Two Electron Energy | 4055.37658167 | Eh |
| Potential Energy | -3849.78122956 | Eh |
| Kinetic Energy | 1921.61102829 | Eh |
| Virial Ratio | 2.00341337 | |
| Dispersion correction | -0.029485557 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.00264 | -14.46000 | 0.54265 |
| y | 10.83936 | -9.27109 | 1.56827 |
| z | 30.41350 | -26.83769 | 3.57581 |
| μ [Debye] | 10.02008 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17020127 | Eh |
| Final Single Point Energy | -1928.19968683 | |
| CPCM Dielectric | -0.04376564 | Eh |
| Nuclear Repulsion | 3374.63566459 | Eh |
| Dispersion correction | -0.029485557 | Eh |
Report data
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