GENERAL INFO
| Title: | Fluvalinate-tau_CONF13_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460108 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C26H22ClF3N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C17 | 1.736430 |
| F2 | C25 | 1.339439 |
| F3 | C25 | 1.337902 |
| F4 | C25 | 1.338265 |
| O5 | C14 | 1.340106 |
| O5 | C16 | 1.418227 |
| O6 | C14 | 1.196544 |
| O7 | C26 | 1.358017 |
| O7 | C30 | 1.366449 |
| N8 | H44 | 1.007457 |
| N8 | C11 | 1.438756 |
| N8 | C15 | 1.371673 |
| N9 | C27 | 1.148665 |
| C10 | C13 | 1.527320 |
| C10 | C12 | 1.524334 |
| C10 | H36 | 1.095242 |
| C10 | C11 | 1.543215 |
| C11 | H37 | 1.094627 |
| C11 | C14 | 1.527859 |
| C12 | H39 | 1.090158 |
| C12 | H38 | 1.089964 |
| C12 | H40 | 1.090071 |
| C13 | H42 | 1.089866 |
| C13 | H41 | 1.090944 |
| C13 | H43 | 1.090935 |
| C15 | C18 | 1.398659 |
| C15 | C17 | 1.402072 |
| C16 | C27 | 1.469142 |
| C16 | H45 | 1.094501 |
| C16 | C19 | 1.506974 |
| C17 | C21 | 1.380191 |
| C18 | H46 | 1.081390 |
| C18 | C22 | 1.379303 |
| C19 | C24 | 1.386185 |
| C19 | C23 | 1.389416 |
| C20 | C22 | 1.387455 |
| C20 | C25 | 1.494036 |
| C20 | C21 | 1.388206 |
| C21 | H47 | 1.081937 |
| C22 | H48 | 1.080947 |
| C23 | H49 | 1.083463 |
| C23 | C26 | 1.387034 |
| C24 | H50 | 1.082652 |
| C24 | C28 | 1.387216 |
| C26 | C29 | 1.390479 |
| C28 | H51 | 1.081468 |
| C28 | C29 | 1.383045 |
| C29 | H52 | 1.081854 |
| C30 | C32 | 1.387365 |
| C30 | C31 | 1.389300 |
| C31 | H53 | 1.082307 |
| C31 | C33 | 1.386721 |
| C32 | C34 | 1.385647 |
| C32 | H54 | 1.081784 |
| C33 | C35 | 1.387167 |
| C33 | H55 | 1.081005 |
| C34 | H56 | 1.081995 |
| C34 | C35 | 1.387634 |
| C35 | H57 | 1.081160 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.10127504 | Eh |
| Nuclear Repulsion | 4180.69036212 | Eh |
| Electronic Energy | -6279.79163716 | Eh |
| One Electron Energy | -11196.15092468 | Eh |
| Two Electron Energy | 4916.35928752 | Eh |
| Potential Energy | -4190.97712749 | Eh |
| Kinetic Energy | 2091.87585246 | Eh |
| Virial Ratio | 2.00345404 | |
| Dispersion correction | -0.041115168 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.06249 | -34.57533 | 1.48717 |
| y | -4.25206 | 4.06232 | -0.18974 |
| z | -18.40478 | 16.63962 | -1.76516 |
| μ [Debye] | 5.88659 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.10127504 | Eh |
| Final Single Point Energy | -2099.14239021 | |
| Nuclear Repulsion | 4180.69036212 | Eh |
| Dispersion correction | -0.041115168 | Eh |
Report data
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