GENERAL INFO
| Title: | Fluvalinate-tau_CONF166_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460113 |
| 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 | 1.733357 |
| F2 | C25 | 1.340643 |
| F3 | C25 | 1.335728 |
| F4 | C25 | 1.340138 |
| O5 | C14 | 1.345365 |
| O5 | C16 | 1.426737 |
| O6 | C14 | 1.194581 |
| O7 | C30 | 1.363340 |
| O7 | C26 | 1.364783 |
| N8 | C11 | 1.435562 |
| N8 | H44 | 1.008119 |
| N8 | C15 | 1.373078 |
| N9 | C27 | 1.148440 |
| C10 | C11 | 1.543360 |
| C10 | C13 | 1.525510 |
| C10 | C12 | 1.526585 |
| C10 | H36 | 1.094797 |
| C11 | C14 | 1.526416 |
| C11 | H37 | 1.093344 |
| C12 | H40 | 1.092228 |
| C12 | H38 | 1.088892 |
| C12 | H39 | 1.089864 |
| C13 | H41 | 1.090040 |
| C13 | H43 | 1.090594 |
| C13 | H42 | 1.090133 |
| C15 | C17 | 1.401874 |
| C15 | C18 | 1.400247 |
| C16 | C27 | 1.463837 |
| C16 | C19 | 1.510005 |
| C16 | H45 | 1.094720 |
| C17 | C21 | 1.381361 |
| C18 | C22 | 1.378462 |
| C18 | H46 | 1.081442 |
| C19 | C23 | 1.391071 |
| C19 | C24 | 1.387034 |
| C20 | C21 | 1.386667 |
| C20 | C25 | 1.493627 |
| C20 | C22 | 1.387572 |
| C21 | H47 | 1.080967 |
| C22 | H48 | 1.080759 |
| C23 | C26 | 1.385199 |
| C23 | H49 | 1.084953 |
| C24 | H50 | 1.081960 |
| C24 | C28 | 1.387711 |
| C26 | C29 | 1.387174 |
| C28 | H51 | 1.081384 |
| C28 | C29 | 1.383865 |
| C29 | H52 | 1.081937 |
| C30 | C31 | 1.390243 |
| C30 | C32 | 1.390996 |
| C31 | H53 | 1.081953 |
| C31 | C33 | 1.389364 |
| C32 | H54 | 1.081720 |
| C32 | C34 | 1.384270 |
| C33 | H55 | 1.082077 |
| C33 | C35 | 1.384907 |
| C34 | H56 | 1.081422 |
| C34 | C35 | 1.388885 |
| C35 | H57 | 1.081052 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.10423664 | Eh |
| Nuclear Repulsion | 4007.75145285 | Eh |
| Electronic Energy | -6106.85568949 | Eh |
| One Electron Energy | -10849.27586880 | Eh |
| Two Electron Energy | 4742.42017931 | Eh |
| Potential Energy | -4190.96730171 | Eh |
| Kinetic Energy | 2091.86306507 | Eh |
| Virial Ratio | 2.00346159 | |
| Dispersion correction | -0.036393070 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.86809 | -29.75615 | 0.11194 |
| y | -14.26372 | 13.85610 | -0.40762 |
| z | 25.41512 | -24.00193 | 1.41320 |
| μ [Debye] | 3.74931 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.10423664 | Eh |
| Final Single Point Energy | -2099.14062971 | |
| Nuclear Repulsion | 4007.75145285 | Eh |
| Dispersion correction | -0.036393070 | Eh |
Report data
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