GENERAL INFO
| Title: | Fluvalinate-tau_CONF22_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460197 |
| 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 | 1.735391 |
| F2 | C25 | 1.344733 |
| F3 | C25 | 1.340170 |
| F4 | C25 | 1.336926 |
| O5 | C14 | 1.335341 |
| O5 | C16 | 1.421200 |
| O6 | C14 | 1.202847 |
| O7 | C26 | 1.367498 |
| O7 | C30 | 1.372850 |
| N8 | C11 | 1.445616 |
| N8 | C15 | 1.369112 |
| N8 | H44 | 1.010695 |
| N9 | C27 | 1.150531 |
| C10 | C13 | 1.524409 |
| C10 | C11 | 1.540466 |
| C10 | C12 | 1.524544 |
| C10 | H36 | 1.095625 |
| C11 | H37 | 1.093535 |
| C11 | C14 | 1.523391 |
| C12 | H38 | 1.091854 |
| C12 | H39 | 1.089286 |
| C12 | H40 | 1.090399 |
| C13 | H41 | 1.091519 |
| C13 | H42 | 1.090016 |
| C13 | H43 | 1.090195 |
| C15 | C18 | 1.401617 |
| C15 | C17 | 1.404374 |
| C16 | C27 | 1.469220 |
| C16 | H45 | 1.093745 |
| C16 | C19 | 1.506246 |
| C17 | C21 | 1.380073 |
| C18 | H46 | 1.081251 |
| C18 | C22 | 1.379648 |
| C19 | C24 | 1.386242 |
| C19 | C23 | 1.390804 |
| C20 | C25 | 1.490634 |
| C20 | C22 | 1.389521 |
| C20 | C21 | 1.389026 |
| C21 | H47 | 1.082340 |
| C22 | H48 | 1.081877 |
| C23 | H49 | 1.084192 |
| C23 | C26 | 1.385937 |
| C24 | H50 | 1.082186 |
| C24 | C28 | 1.388185 |
| C26 | C29 | 1.390041 |
| C28 | H51 | 1.081443 |
| C28 | C29 | 1.384396 |
| C29 | H52 | 1.082349 |
| C30 | C32 | 1.387841 |
| C30 | C31 | 1.389446 |
| C31 | H53 | 1.082575 |
| C31 | C33 | 1.388143 |
| C32 | C34 | 1.386885 |
| C32 | H54 | 1.082385 |
| C33 | C35 | 1.388179 |
| C33 | H55 | 1.081693 |
| C34 | H56 | 1.082098 |
| C34 | C35 | 1.388188 |
| C35 | H57 | 1.081289 |
Solvation input
| CPCM Dielectric | -0.04327871Eh |
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 | -2099.11915002 | Eh |
| Nuclear Repulsion | 4154.80734912 | Eh |
| Electronic Energy | -6253.92649914 | Eh |
| One Electron Energy | -11144.85151179 | Eh |
| Two Electron Energy | 4890.92501265 | Eh |
| Potential Energy | -4190.90265250 | Eh |
| Kinetic Energy | 2091.78350249 | Eh |
| Virial Ratio | 2.00350689 | |
| Dispersion correction | -0.040040537 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.78641 | -34.32354 | 2.46287 |
| y | -2.26356 | 1.91431 | -0.34925 |
| z | -16.74135 | 14.30772 | -2.43363 |
| μ [Debye] | 8.84540 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.11915002 | Eh |
| Final Single Point Energy | -2099.15919055 | |
| CPCM Dielectric | -0.04327871 | Eh |
| Nuclear Repulsion | 4154.80734912 | Eh |
| Dispersion correction | -0.040040537 | Eh |
Report data
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