GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF89_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456593 |
| 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 | 1.724822 |
| F2 | C18 | 1.331221 |
| F3 | C18 | 1.337059 |
| F4 | C18 | 1.338392 |
| O5 | C17 | 1.419281 |
| O5 | C15 | 1.348616 |
| O6 | C15 | 1.205416 |
| O7 | C23 | 1.365738 |
| O7 | C26 | 1.372626 |
| N8 | C20 | 1.150303 |
| C9 | C12 | 1.507372 |
| C9 | C10 | 1.485700 |
| C9 | C13 | 1.510399 |
| C9 | C11 | 1.520989 |
| C10 | H32 | 1.086021 |
| C10 | C14 | 1.476206 |
| C10 | C11 | 1.528150 |
| C11 | H33 | 1.082727 |
| C11 | C15 | 1.466083 |
| C12 | H36 | 1.090863 |
| C12 | H34 | 1.086426 |
| C12 | H35 | 1.091156 |
| C13 | H37 | 1.091229 |
| C13 | H39 | 1.090909 |
| C13 | H38 | 1.090409 |
| C14 | C16 | 1.326401 |
| C14 | H40 | 1.083321 |
| C16 | C18 | 1.494220 |
| C17 | C19 | 1.515455 |
| C17 | C20 | 1.467400 |
| C17 | H41 | 1.093484 |
| C19 | C22 | 1.387115 |
| C19 | C21 | 1.390621 |
| C21 | H42 | 1.082331 |
| C21 | C23 | 1.387759 |
| C22 | H43 | 1.082016 |
| C22 | C24 | 1.388333 |
| C23 | C25 | 1.389712 |
| C24 | C25 | 1.383677 |
| C24 | H44 | 1.081646 |
| C25 | H45 | 1.082471 |
| C26 | C28 | 1.387971 |
| C26 | C27 | 1.389573 |
| C27 | C29 | 1.387703 |
| C27 | H46 | 1.082605 |
| C28 | C30 | 1.387805 |
| C28 | H47 | 1.082423 |
| C29 | H48 | 1.082142 |
| C29 | C31 | 1.388586 |
| C30 | H49 | 1.082049 |
| C30 | C31 | 1.388029 |
| C31 | H50 | 1.081637 |
Solvation input
| CPCM Dielectric | -0.04049118Eh |
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 | -1928.17029610 | Eh |
| Nuclear Repulsion | 3436.60547119 | Eh |
| Electronic Energy | -5364.77576729 | Eh |
| One Electron Energy | -9481.98946699 | Eh |
| Two Electron Energy | 4117.21369970 | Eh |
| Potential Energy | -3849.78277516 | Eh |
| Kinetic Energy | 1921.61247906 | Eh |
| Virial Ratio | 2.00341266 | |
| Dispersion correction | -0.030459313 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.25812 | -8.60657 | -1.34845 |
| y | 15.45750 | -14.88152 | 0.57598 |
| z | 22.17470 | -19.73846 | 2.43624 |
| μ [Debye] | 7.22754 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.1702961 | Eh |
| Final Single Point Energy | -1928.20075541 | |
| CPCM Dielectric | -0.04049118 | Eh |
| Nuclear Repulsion | 3436.60547119 | Eh |
| Dispersion correction | -0.030459313 | Eh |
Report data
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