GENERAL INFO
| Title: | Fluvalinate-tau_CONF100_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/418992 |
| 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 | 1.735138 |
| F2 | C25 | 1.345839 |
| F3 | C25 | 1.340854 |
| F4 | C25 | 1.338054 |
| O5 | C14 | 1.334005 |
| O5 | C16 | 1.422515 |
| O6 | C14 | 1.203994 |
| O7 | C26 | 1.374426 |
| O7 | C30 | 1.369048 |
| N8 | C15 | 1.358562 |
| N8 | C11 | 1.436649 |
| N8 | H44 | 1.007765 |
| N9 | C27 | 1.150606 |
| C10 | C13 | 1.525332 |
| C10 | H36 | 1.094135 |
| C10 | C12 | 1.522227 |
| C10 | C11 | 1.546049 |
| C11 | H37 | 1.095225 |
| C11 | C14 | 1.521354 |
| C12 | H39 | 1.090239 |
| C12 | H38 | 1.090632 |
| C12 | H40 | 1.089901 |
| C13 | H41 | 1.090181 |
| C13 | H43 | 1.092034 |
| C13 | H42 | 1.091125 |
| C15 | C18 | 1.403461 |
| C15 | C17 | 1.406485 |
| C16 | C19 | 1.506344 |
| C16 | C27 | 1.469294 |
| C16 | H45 | 1.093884 |
| C17 | C21 | 1.378977 |
| C18 | H46 | 1.081999 |
| C18 | C22 | 1.379379 |
| C19 | C24 | 1.387024 |
| C19 | C23 | 1.391246 |
| C20 | C21 | 1.389797 |
| C20 | C22 | 1.390913 |
| C20 | C25 | 1.489621 |
| C21 | H47 | 1.082150 |
| C22 | H48 | 1.082139 |
| C23 | C26 | 1.382778 |
| C23 | H49 | 1.085030 |
| C24 | C28 | 1.388454 |
| C24 | H50 | 1.082408 |
| C26 | C29 | 1.387878 |
| C28 | H51 | 1.081468 |
| C28 | C29 | 1.385673 |
| C29 | H52 | 1.082358 |
| C30 | C31 | 1.391194 |
| C30 | C32 | 1.388835 |
| C31 | H53 | 1.082317 |
| C31 | C33 | 1.385105 |
| C32 | H54 | 1.081885 |
| C32 | C34 | 1.389483 |
| C33 | C35 | 1.390346 |
| C33 | H55 | 1.082191 |
| C34 | H56 | 1.081828 |
| C34 | C35 | 1.385778 |
| C35 | H57 | 1.081689 |
Solvation input
| CPCM Dielectric | -0.04531124Eh |
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 | -2099.11860762 | Eh |
| Nuclear Repulsion | 4171.80505868 | Eh |
| Electronic Energy | -6270.92366630 | Eh |
| One Electron Energy | -11178.40908680 | Eh |
| Two Electron Energy | 4907.48542050 | Eh |
| Potential Energy | -4190.89524755 | Eh |
| Kinetic Energy | 2091.77663993 | Eh |
| Virial Ratio | 2.00350992 | |
| Dispersion correction | -0.040710979 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.92864 | -33.10124 | 1.82740 |
| y | -1.64352 | 1.67393 | 0.03041 |
| z | -24.35474 | 20.76825 | -3.58650 |
| μ [Debye] | 10.23157 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.11860762 | Eh |
| Final Single Point Energy | -2099.1593186 | |
| CPCM Dielectric | -0.04531124 | Eh |
| Nuclear Repulsion | 4171.80505868 | Eh |
| Dispersion correction | -0.040710979 | Eh |
Report data
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