GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF237_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456536 |
| 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 | 1.728314 |
| F2 | C18 | 1.332736 |
| F3 | C18 | 1.339402 |
| F4 | C18 | 1.335832 |
| O5 | C17 | 1.423090 |
| O5 | C15 | 1.347998 |
| O6 | C15 | 1.203872 |
| O7 | C23 | 1.364475 |
| O7 | C26 | 1.377348 |
| N8 | C20 | 1.149908 |
| C9 | C13 | 1.511230 |
| C9 | C12 | 1.509423 |
| C9 | C10 | 1.507442 |
| C9 | C11 | 1.498901 |
| C10 | H32 | 1.082865 |
| C10 | C14 | 1.462974 |
| C10 | C11 | 1.538262 |
| C11 | H33 | 1.083760 |
| C11 | C15 | 1.471807 |
| C12 | H35 | 1.085373 |
| C12 | H36 | 1.090790 |
| C12 | H34 | 1.090668 |
| C13 | H39 | 1.091121 |
| C13 | H38 | 1.090314 |
| C13 | H37 | 1.090794 |
| C14 | C16 | 1.328805 |
| C14 | H40 | 1.082450 |
| C16 | C18 | 1.495868 |
| C17 | C19 | 1.512184 |
| C17 | H41 | 1.092887 |
| C17 | C20 | 1.465702 |
| C19 | C22 | 1.392648 |
| C19 | C21 | 1.384208 |
| C21 | C23 | 1.391271 |
| C21 | H42 | 1.083248 |
| C22 | C24 | 1.383417 |
| C22 | H43 | 1.082385 |
| C23 | C25 | 1.387288 |
| C24 | C25 | 1.388585 |
| C24 | H44 | 1.081715 |
| C25 | H45 | 1.081265 |
| C26 | C27 | 1.388128 |
| C26 | C28 | 1.385424 |
| C27 | H46 | 1.082904 |
| C27 | C29 | 1.387010 |
| C28 | H47 | 1.082508 |
| C28 | C30 | 1.388876 |
| C29 | C31 | 1.389412 |
| C29 | H48 | 1.082011 |
| C30 | H49 | 1.082051 |
| C30 | C31 | 1.387609 |
| C31 | H50 | 1.081800 |
Solvation input
| CPCM Dielectric | -0.03839570Eh |
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 | -1928.16959910 | Eh |
| Nuclear Repulsion | 3364.62000543 | Eh |
| Electronic Energy | -5292.78960453 | Eh |
| One Electron Energy | -9337.35805747 | Eh |
| Two Electron Energy | 4044.56845294 | Eh |
| Potential Energy | -3849.78018445 | Eh |
| Kinetic Energy | 1921.61058535 | Eh |
| Virial Ratio | 2.00341329 | |
| Dispersion correction | -0.029752718 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.00751 | -12.76720 | -0.75969 |
| y | 7.48105 | -6.25330 | 1.22775 |
| z | -8.30236 | 10.62894 | 2.32658 |
| μ [Debye] | 6.95984 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.1695991 | Eh |
| Final Single Point Energy | -1928.19935182 | |
| CPCM Dielectric | -0.0383957 | Eh |
| Nuclear Repulsion | 3364.62000543 | Eh |
| Dispersion correction | -0.029752718 | Eh |
Report data
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