GENERAL INFO
| Title: | Fluvalinate-tau_CONF28_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412241 |
| 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 | 1.735167 |
| F2 | C25 | 1.340312 |
| F3 | C25 | 1.340072 |
| F4 | C25 | 1.336422 |
| O5 | C14 | 1.342333 |
| O5 | C16 | 1.420775 |
| O6 | C14 | 1.195119 |
| O7 | C30 | 1.363997 |
| O7 | C26 | 1.356321 |
| N8 | H44 | 1.007949 |
| N8 | C11 | 1.441875 |
| N8 | C15 | 1.366241 |
| N9 | C27 | 1.148395 |
| C10 | H36 | 1.095386 |
| C10 | C12 | 1.525773 |
| C10 | C13 | 1.526376 |
| C10 | C11 | 1.531861 |
| C11 | H37 | 1.093532 |
| C11 | C14 | 1.527184 |
| C12 | H40 | 1.088745 |
| C12 | H38 | 1.090170 |
| C12 | H39 | 1.092601 |
| C13 | H42 | 1.092804 |
| C13 | H43 | 1.089967 |
| C13 | H41 | 1.088133 |
| C15 | C17 | 1.404645 |
| C15 | C18 | 1.400930 |
| C16 | C19 | 1.510889 |
| C16 | C27 | 1.464603 |
| C16 | H45 | 1.095388 |
| C17 | C21 | 1.379741 |
| C18 | C22 | 1.378665 |
| C18 | H46 | 1.079472 |
| C19 | C24 | 1.385137 |
| C19 | C23 | 1.390224 |
| C20 | C22 | 1.388351 |
| C20 | C25 | 1.493167 |
| C20 | C21 | 1.386217 |
| C21 | H47 | 1.080603 |
| C22 | H48 | 1.081727 |
| C23 | C26 | 1.389105 |
| C23 | H49 | 1.084218 |
| C24 | H50 | 1.082172 |
| C24 | C28 | 1.385870 |
| C26 | C29 | 1.390580 |
| C28 | C29 | 1.382676 |
| C28 | H51 | 1.081530 |
| C29 | H52 | 1.081938 |
| C30 | C32 | 1.388490 |
| C30 | C31 | 1.389829 |
| C31 | H53 | 1.081789 |
| C31 | C33 | 1.384578 |
| C32 | C34 | 1.387644 |
| C32 | H54 | 1.081614 |
| C33 | H55 | 1.082338 |
| C33 | C35 | 1.388165 |
| C34 | C35 | 1.385416 |
| C34 | H56 | 1.081249 |
| C35 | H57 | 1.081029 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.09981355 | Eh |
| Nuclear Repulsion | 4159.55593689 | Eh |
| Electronic Energy | -6258.65575043 | Eh |
| One Electron Energy | -11153.68360849 | Eh |
| Two Electron Energy | 4895.02785806 | Eh |
| Potential Energy | -4190.97904032 | Eh |
| Kinetic Energy | 2091.87922677 | Eh |
| Virial Ratio | 2.00345172 | |
| Dispersion correction | -0.040467215 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.99544 | -34.46116 | 1.53428 |
| y | -0.40793 | 0.69153 | 0.28360 |
| z | -12.40271 | 11.29874 | -1.10397 |
| μ [Debye] | 4.85822 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.09981355 | Eh |
| Final Single Point Energy | -2099.14028076 | |
| Nuclear Repulsion | 4159.55593689 | Eh |
| Dispersion correction | -0.040467215 | Eh |
Report data
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