GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF357_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456426 |
| 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 | 1.729431 |
| F2 | C18 | 1.337471 |
| F3 | C18 | 1.337790 |
| F4 | C18 | 1.331848 |
| O5 | C17 | 1.419524 |
| O5 | C15 | 1.343243 |
| O6 | C15 | 1.204525 |
| O7 | C23 | 1.362969 |
| O7 | C26 | 1.370267 |
| N8 | C20 | 1.148471 |
| C9 | C12 | 1.508063 |
| C9 | C13 | 1.509321 |
| C9 | C11 | 1.513692 |
| C9 | C10 | 1.504652 |
| C10 | H32 | 1.083513 |
| C10 | C14 | 1.464505 |
| C10 | C11 | 1.524694 |
| C11 | H33 | 1.083590 |
| C11 | C15 | 1.472874 |
| C12 | H34 | 1.091272 |
| C12 | H36 | 1.086722 |
| C12 | H35 | 1.091381 |
| C13 | H39 | 1.091573 |
| C13 | H37 | 1.091469 |
| C13 | H38 | 1.090540 |
| C14 | H40 | 1.081028 |
| C14 | C16 | 1.328871 |
| C16 | C18 | 1.496627 |
| C17 | C20 | 1.469760 |
| C17 | H41 | 1.094116 |
| C17 | C19 | 1.507749 |
| C19 | C22 | 1.386444 |
| C19 | C21 | 1.390248 |
| C21 | C23 | 1.385232 |
| C21 | H42 | 1.083788 |
| C22 | H43 | 1.082615 |
| C22 | C24 | 1.388790 |
| C23 | C25 | 1.391876 |
| C24 | H44 | 1.081923 |
| C24 | C25 | 1.384401 |
| C25 | H45 | 1.082628 |
| C26 | C27 | 1.386769 |
| C26 | C28 | 1.389474 |
| C27 | C29 | 1.387934 |
| C27 | H46 | 1.082905 |
| C28 | H47 | 1.083111 |
| C28 | C30 | 1.387118 |
| C29 | C31 | 1.387698 |
| C29 | H48 | 1.082339 |
| C30 | H49 | 1.082395 |
| C30 | C31 | 1.388878 |
| C31 | H50 | 1.082007 |
Solvation input
| CPCM Dielectric | -0.03382797Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1928.18835102 | Eh |
| Nuclear Repulsion | 3009.09803496 | Eh |
| Electronic Energy | -4937.28638598 | Eh |
| One Electron Energy | -8625.55988715 | Eh |
| Two Electron Energy | 3688.27350117 | Eh |
| Potential Energy | -3849.79654452 | Eh |
| Kinetic Energy | 1921.60819350 | Eh |
| Virial Ratio | 2.00342430 | |
| Dispersion correction | -0.023399067 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.39507 | -29.63992 | 1.75516 |
| y | -22.73957 | 22.94014 | 0.20057 |
| z | 44.24397 | -40.41606 | 3.82791 |
| μ [Debye] | 10.71593 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18835102 | Eh |
| Final Single Point Energy | -1928.21175009 | |
| CPCM Dielectric | -0.03382797 | Eh |
| Nuclear Repulsion | 3009.09803496 | Eh |
| Dispersion correction | -0.023399067 | Eh |
Report data
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