GENERAL INFO
| Title: | Fluvalinate-tau_CONF97_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460186 |
| 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 | 1.737158 |
| F2 | C25 | 1.342715 |
| F3 | C25 | 1.342779 |
| F4 | C25 | 1.337334 |
| O5 | C16 | 1.419389 |
| O5 | C14 | 1.331635 |
| O6 | C14 | 1.201847 |
| O7 | C30 | 1.367658 |
| O7 | C26 | 1.362690 |
| N8 | C15 | 1.361284 |
| N8 | C11 | 1.435216 |
| N8 | H44 | 1.008271 |
| N9 | C27 | 1.148794 |
| C10 | H36 | 1.092607 |
| C10 | C11 | 1.543798 |
| C10 | C13 | 1.523170 |
| C10 | C12 | 1.525746 |
| C11 | H37 | 1.095267 |
| C11 | C14 | 1.524597 |
| C12 | H39 | 1.091594 |
| C12 | H40 | 1.090587 |
| C12 | H38 | 1.092395 |
| C13 | H42 | 1.090706 |
| C13 | H41 | 1.090887 |
| C13 | H43 | 1.091082 |
| C15 | C18 | 1.404089 |
| C15 | C17 | 1.404959 |
| C16 | C27 | 1.470105 |
| C16 | H45 | 1.094494 |
| C16 | C19 | 1.508660 |
| C17 | C21 | 1.379637 |
| C18 | H46 | 1.081729 |
| C18 | C22 | 1.379554 |
| C19 | C24 | 1.385877 |
| C19 | C23 | 1.390402 |
| C20 | C22 | 1.391294 |
| C20 | C25 | 1.490398 |
| C20 | C21 | 1.386514 |
| C21 | H47 | 1.081253 |
| C22 | H48 | 1.082773 |
| C23 | C26 | 1.384040 |
| C23 | H49 | 1.084017 |
| C24 | H50 | 1.082525 |
| C24 | C28 | 1.389644 |
| C26 | C29 | 1.391893 |
| C28 | C29 | 1.384760 |
| C28 | H51 | 1.082028 |
| C29 | H52 | 1.082779 |
| C30 | C31 | 1.389238 |
| C30 | C32 | 1.387215 |
| C31 | H53 | 1.082948 |
| C31 | C33 | 1.387411 |
| C32 | H54 | 1.082641 |
| C32 | C34 | 1.387061 |
| C33 | C35 | 1.388235 |
| C33 | H55 | 1.082301 |
| C34 | C35 | 1.387988 |
| C34 | H56 | 1.082270 |
| C35 | H57 | 1.081798 |
Solvation input
| CPCM Dielectric | -0.03989665Eh |
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 | -2099.13279298 | Eh |
| Nuclear Repulsion | 4073.83272023 | Eh |
| Electronic Energy | -6172.96551322 | Eh |
| One Electron Energy | -10982.80650507 | Eh |
| Two Electron Energy | 4809.84099185 | Eh |
| Potential Energy | -4190.93048371 | Eh |
| Kinetic Energy | 2091.79769073 | Eh |
| Virial Ratio | 2.00350660 | |
| Dispersion correction | -0.037015934 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.36050 | -28.86026 | 1.50024 |
| y | -7.01998 | 6.97248 | -0.04749 |
| z | -11.17632 | 8.67060 | -2.50572 |
| μ [Debye] | 7.42432 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13279298 | Eh |
| Final Single Point Energy | -2099.16980892 | |
| CPCM Dielectric | -0.03989665 | Eh |
| Nuclear Repulsion | 4073.83272023 | Eh |
| Dispersion correction | -0.037015934 | Eh |
Report data
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