GENERAL INFO
| Title: | Fluvalinate-tau_CONF1_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412258 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C26H22ClF3N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C17 | 1.735275 |
| F2 | C25 | 1.334584 |
| F3 | C25 | 1.340045 |
| F4 | C25 | 1.340701 |
| O5 | C16 | 1.424501 |
| O5 | C14 | 1.340866 |
| O6 | C14 | 1.196689 |
| O7 | C30 | 1.362961 |
| O7 | C26 | 1.360658 |
| N8 | C11 | 1.440930 |
| N8 | H44 | 1.007834 |
| N8 | C15 | 1.366190 |
| N9 | C27 | 1.148157 |
| C10 | H36 | 1.095467 |
| C10 | C12 | 1.524671 |
| C10 | C13 | 1.526043 |
| C10 | C11 | 1.531859 |
| C11 | H37 | 1.092087 |
| C11 | C14 | 1.525553 |
| C12 | H39 | 1.088673 |
| C12 | H40 | 1.090163 |
| C12 | H38 | 1.092171 |
| C13 | H41 | 1.089753 |
| C13 | H43 | 1.092300 |
| C13 | H42 | 1.089897 |
| C15 | C17 | 1.403757 |
| C15 | C18 | 1.401890 |
| C16 | C19 | 1.509223 |
| C16 | C27 | 1.463972 |
| C16 | H45 | 1.095001 |
| C17 | C21 | 1.379975 |
| C18 | C22 | 1.379179 |
| C18 | H46 | 1.080059 |
| C19 | C23 | 1.389248 |
| C19 | C24 | 1.385117 |
| C20 | C25 | 1.493968 |
| C20 | C22 | 1.389151 |
| C20 | C21 | 1.386022 |
| C21 | H47 | 1.081265 |
| C22 | H48 | 1.082249 |
| C23 | H49 | 1.082911 |
| C23 | C26 | 1.383363 |
| C24 | H50 | 1.082374 |
| C24 | C28 | 1.387750 |
| C26 | C29 | 1.390772 |
| C28 | H51 | 1.081511 |
| C28 | C29 | 1.383849 |
| C29 | H52 | 1.082394 |
| C30 | C31 | 1.389686 |
| C30 | C32 | 1.388569 |
| C31 | H53 | 1.081640 |
| C31 | C33 | 1.383562 |
| C32 | H54 | 1.081685 |
| C32 | C34 | 1.388063 |
| C33 | C35 | 1.388790 |
| C33 | H55 | 1.081830 |
| C34 | H56 | 1.081696 |
| C34 | C35 | 1.385372 |
| C35 | H57 | 1.081385 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.10219731 | Eh |
| Nuclear Repulsion | 4136.85727313 | Eh |
| Electronic Energy | -6235.95947044 | Eh |
| One Electron Energy | -11107.95967317 | Eh |
| Two Electron Energy | 4872.00020273 | Eh |
| Potential Energy | -4190.98471874 | Eh |
| Kinetic Energy | 2091.88252144 | Eh |
| Virial Ratio | 2.00345128 | |
| Dispersion correction | -0.040022775 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.11968 | -33.13717 | 0.98251 |
| y | 1.23906 | -0.82061 | 0.41846 |
| z | -15.79506 | 14.12956 | -1.66551 |
| μ [Debye] | 5.02887 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.10219731 | Eh |
| Final Single Point Energy | -2099.14222008 | |
| Nuclear Repulsion | 4136.85727313 | Eh |
| Dispersion correction | -0.040022775 | Eh |
Report data
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