GENERAL INFO
| Title: | Fluvalinate-tau_CONF19_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460195 |
| 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 | 1.735812 |
| F2 | C25 | 1.335866 |
| F3 | C25 | 1.345895 |
| F4 | C25 | 1.341373 |
| O5 | C16 | 1.417674 |
| O5 | C14 | 1.340214 |
| O6 | C14 | 1.201836 |
| O7 | C30 | 1.374025 |
| O7 | C26 | 1.366247 |
| N8 | C11 | 1.437631 |
| N8 | H44 | 1.009068 |
| N8 | C15 | 1.359578 |
| N9 | C27 | 1.149946 |
| C10 | C11 | 1.542071 |
| C10 | H36 | 1.095418 |
| C10 | C12 | 1.523667 |
| C10 | C13 | 1.524403 |
| C11 | H37 | 1.093121 |
| C11 | C14 | 1.519455 |
| C12 | H39 | 1.090432 |
| C12 | H40 | 1.092084 |
| C12 | H38 | 1.089396 |
| C13 | H42 | 1.091707 |
| C13 | H43 | 1.090008 |
| C13 | H41 | 1.091198 |
| C15 | C17 | 1.408579 |
| C15 | C18 | 1.402496 |
| C16 | H45 | 1.093318 |
| C16 | C27 | 1.467394 |
| C16 | C19 | 1.514547 |
| C17 | C21 | 1.376191 |
| C18 | C22 | 1.382170 |
| C18 | H46 | 1.080883 |
| C19 | C24 | 1.387336 |
| C19 | C23 | 1.389279 |
| C20 | C25 | 1.488849 |
| C20 | C21 | 1.390842 |
| C20 | C22 | 1.387745 |
| C21 | H47 | 1.082512 |
| C22 | H48 | 1.081252 |
| C23 | H49 | 1.082982 |
| C23 | C26 | 1.386551 |
| C24 | H50 | 1.082152 |
| C24 | C28 | 1.387593 |
| C26 | C29 | 1.390340 |
| C28 | H51 | 1.081620 |
| C28 | C29 | 1.384669 |
| C29 | H52 | 1.081935 |
| C30 | C31 | 1.386102 |
| C30 | C32 | 1.389421 |
| C31 | H53 | 1.082451 |
| C31 | C33 | 1.388047 |
| C32 | C34 | 1.386816 |
| C32 | H54 | 1.082648 |
| C33 | H55 | 1.081992 |
| C33 | C35 | 1.387780 |
| C34 | H56 | 1.082033 |
| C34 | C35 | 1.389104 |
| C35 | H57 | 1.081719 |
Solvation input
| CPCM Dielectric | -0.04519250Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.11782652 | Eh |
| Nuclear Repulsion | 4080.26235622 | Eh |
| Electronic Energy | -6179.38018274 | Eh |
| One Electron Energy | -10995.51707941 | Eh |
| Two Electron Energy | 4816.13689667 | Eh |
| Potential Energy | -4190.90137810 | Eh |
| Kinetic Energy | 2091.78355158 | Eh |
| Virial Ratio | 2.00350623 | |
| Dispersion correction | -0.038295478 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.28764 | -29.89347 | 0.39417 |
| y | -10.19239 | 10.72487 | 0.53248 |
| z | 14.08481 | -14.67369 | -0.58888 |
| μ [Debye] | 2.25302 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.11782652 | Eh |
| Final Single Point Energy | -2099.156122 | |
| CPCM Dielectric | -0.0451925 | Eh |
| Nuclear Repulsion | 4080.26235622 | Eh |
| Dispersion correction | -0.038295478 | Eh |
Report data
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