GENERAL INFO
| Title: | Fluvalinate-tau_CONF229_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412205 |
| 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 | 1.735969 |
| F2 | C25 | 1.338855 |
| F3 | C25 | 1.338603 |
| F4 | C25 | 1.343894 |
| O5 | C16 | 1.426595 |
| O5 | C14 | 1.335778 |
| O6 | C14 | 1.201467 |
| O7 | C26 | 1.358006 |
| O7 | C30 | 1.372560 |
| N8 | C11 | 1.442748 |
| N8 | C15 | 1.366065 |
| N8 | H44 | 1.010153 |
| N9 | C27 | 1.148658 |
| C10 | C12 | 1.524973 |
| C10 | C11 | 1.541786 |
| C10 | H36 | 1.096286 |
| C10 | C13 | 1.524204 |
| C11 | H37 | 1.094374 |
| C11 | C14 | 1.524667 |
| C12 | H39 | 1.092230 |
| C12 | H38 | 1.090785 |
| C12 | H40 | 1.089849 |
| C13 | H43 | 1.090472 |
| C13 | H41 | 1.090436 |
| C13 | H42 | 1.091882 |
| C15 | C18 | 1.401559 |
| C15 | C17 | 1.404090 |
| C16 | H45 | 1.094121 |
| C16 | C27 | 1.467549 |
| C16 | C19 | 1.507544 |
| C17 | C21 | 1.378214 |
| C18 | H46 | 1.081426 |
| C18 | C22 | 1.380106 |
| C19 | C24 | 1.388653 |
| C19 | C23 | 1.390408 |
| C20 | C22 | 1.388443 |
| C20 | C25 | 1.489333 |
| C20 | C21 | 1.388537 |
| C21 | H47 | 1.081144 |
| C22 | H48 | 1.081869 |
| C23 | H49 | 1.083427 |
| C23 | C26 | 1.389947 |
| C24 | C28 | 1.386355 |
| C24 | H50 | 1.082780 |
| C26 | C29 | 1.390635 |
| C28 | H51 | 1.081983 |
| C28 | C29 | 1.383503 |
| C29 | H52 | 1.082829 |
| C30 | C32 | 1.388739 |
| C30 | C31 | 1.386088 |
| C31 | H53 | 1.082876 |
| C31 | C33 | 1.388349 |
| C32 | H54 | 1.083579 |
| C32 | C34 | 1.387243 |
| C33 | C35 | 1.387261 |
| C33 | H55 | 1.082364 |
| C34 | H56 | 1.081632 |
| C34 | C35 | 1.388851 |
| C35 | H57 | 1.082038 |
Solvation input
| CPCM Dielectric | -0.03875180Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.13182759 | Eh |
| Nuclear Repulsion | 4074.94739026 | Eh |
| Electronic Energy | -6174.07921785 | Eh |
| One Electron Energy | -10984.94823050 | Eh |
| Two Electron Energy | 4810.86901265 | Eh |
| Potential Energy | -4190.92989210 | Eh |
| Kinetic Energy | 2091.79806451 | Eh |
| Virial Ratio | 2.00350596 | |
| Dispersion correction | -0.036588721 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.37588 | -35.94847 | 2.42740 |
| y | -6.45859 | 6.38235 | -0.07624 |
| z | -13.10844 | 10.72992 | -2.37852 |
| μ [Debye] | 8.64041 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13182759 | Eh |
| Final Single Point Energy | -2099.16841631 | |
| CPCM Dielectric | -0.0387518 | Eh |
| Nuclear Repulsion | 4074.94739026 | Eh |
| Dispersion correction | -0.036588721 | Eh |
Report data
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