GENERAL INFO
| Title: | Fluvalinate-tau_CONF38_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412160 |
| 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 | 1.735581 |
| F2 | C25 | 1.343268 |
| F3 | C25 | 1.337853 |
| F4 | C25 | 1.341917 |
| O5 | C14 | 1.334473 |
| O5 | C16 | 1.423731 |
| O6 | C14 | 1.202886 |
| O7 | C30 | 1.371900 |
| O7 | C26 | 1.368700 |
| N8 | C11 | 1.440217 |
| N8 | C15 | 1.367279 |
| N8 | H44 | 1.008933 |
| N9 | C27 | 1.150380 |
| C10 | C11 | 1.543017 |
| C10 | H36 | 1.093782 |
| C10 | C12 | 1.523793 |
| C10 | C13 | 1.524816 |
| C11 | H37 | 1.092665 |
| C11 | C14 | 1.520824 |
| C12 | H38 | 1.090629 |
| C12 | H39 | 1.090069 |
| C12 | H40 | 1.091091 |
| C13 | H43 | 1.091273 |
| C13 | H42 | 1.090246 |
| C13 | H41 | 1.091057 |
| C15 | C18 | 1.403930 |
| C15 | C17 | 1.404486 |
| C16 | C19 | 1.508503 |
| C16 | H45 | 1.092039 |
| C16 | C27 | 1.465781 |
| C17 | C21 | 1.379896 |
| C18 | H46 | 1.080938 |
| C18 | C22 | 1.379554 |
| C19 | C24 | 1.387642 |
| C19 | C23 | 1.391855 |
| C20 | C22 | 1.390298 |
| C20 | C25 | 1.489253 |
| C20 | C21 | 1.386698 |
| C21 | H47 | 1.081141 |
| C22 | H48 | 1.082605 |
| C23 | H49 | 1.083709 |
| C23 | C26 | 1.383401 |
| C24 | H50 | 1.081666 |
| C24 | C28 | 1.388668 |
| C26 | C29 | 1.390307 |
| C28 | H51 | 1.081525 |
| C28 | C29 | 1.384521 |
| C29 | H52 | 1.082201 |
| C30 | C32 | 1.388066 |
| C30 | C31 | 1.389526 |
| C31 | C33 | 1.388022 |
| C31 | H53 | 1.082524 |
| C32 | H54 | 1.081388 |
| C32 | C34 | 1.387061 |
| C33 | C35 | 1.388121 |
| C33 | H55 | 1.082018 |
| C34 | C35 | 1.388081 |
| C34 | H56 | 1.082037 |
| C35 | H57 | 1.081578 |
Solvation input
| CPCM Dielectric | -0.04307517Eh |
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 | -2099.11694523 | Eh |
| Nuclear Repulsion | 4097.60671411 | Eh |
| Electronic Energy | -6196.72365934 | Eh |
| One Electron Energy | -11029.91789288 | Eh |
| Two Electron Energy | 4833.19423354 | Eh |
| Potential Energy | -4190.91670882 | Eh |
| Kinetic Energy | 2091.79976359 | Eh |
| Virial Ratio | 2.00349803 | |
| Dispersion correction | -0.039218520 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.74532 | -30.58247 | 0.16284 |
| y | -11.27289 | 12.12087 | 0.84797 |
| z | 1.22994 | -2.04280 | -0.81286 |
| μ [Debye] | 3.01428 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.11694523 | Eh |
| Final Single Point Energy | -2099.15616375 | |
| CPCM Dielectric | -0.04307517 | Eh |
| Nuclear Repulsion | 4097.60671411 | Eh |
| Dispersion correction | -0.039218520 | Eh |
Report data
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