GENERAL INFO
| Title: | Metaflumizone_E_CONF101_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346616 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H16F6N4O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C24 | 1.341971 |
| F2 | C24 | 1.339983 |
| F3 | C24 | 1.334724 |
| F4 | C36 | 1.324160 |
| F5 | C36 | 1.335959 |
| F6 | C36 | 1.334454 |
| O7 | C32 | 1.393842 |
| O7 | C36 | 1.337274 |
| O8 | C29 | 1.218850 |
| N9 | N10 | 1.336533 |
| N9 | C14 | 1.274291 |
| N10 | C29 | 1.377064 |
| N10 | H47 | 1.013601 |
| N11 | C28 | 1.391318 |
| N11 | C29 | 1.356475 |
| N11 | H48 | 1.012343 |
| N12 | C35 | 1.152000 |
| C13 | C14 | 1.512425 |
| C13 | H38 | 1.094613 |
| C13 | H37 | 1.094191 |
| C13 | C16 | 1.503944 |
| C14 | C15 | 1.479573 |
| C15 | C17 | 1.390372 |
| C15 | C19 | 1.394859 |
| C16 | C20 | 1.391163 |
| C16 | C21 | 1.393828 |
| C17 | H39 | 1.082563 |
| C17 | C18 | 1.389557 |
| C18 | C24 | 1.496500 |
| C18 | C22 | 1.387498 |
| C19 | C23 | 1.383643 |
| C19 | H40 | 1.082333 |
| C20 | C25 | 1.383561 |
| C20 | H41 | 1.082932 |
| C21 | C26 | 1.381414 |
| C21 | H42 | 1.083434 |
| C22 | C23 | 1.387341 |
| C22 | H43 | 1.081187 |
| C23 | H44 | 1.081841 |
| C25 | C27 | 1.393040 |
| C25 | H45 | 1.081813 |
| C26 | C27 | 1.395394 |
| C26 | H46 | 1.081837 |
| C27 | C35 | 1.425879 |
| C28 | C31 | 1.395614 |
| C28 | C30 | 1.398377 |
| C30 | H49 | 1.083902 |
| C30 | C33 | 1.381464 |
| C31 | C34 | 1.387435 |
| C31 | H50 | 1.077618 |
| C32 | C34 | 1.380841 |
| C32 | C33 | 1.383783 |
| C33 | H51 | 1.082091 |
| C34 | H52 | 1.082520 |
Solvation input
| CPCM Dielectric | -0.04818019Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1892.96733240 | Eh |
| Nuclear Repulsion | 3589.08119321 | Eh |
| Electronic Energy | -5482.04852561 | Eh |
| One Electron Energy | -9731.24035372 | Eh |
| Two Electron Energy | 4249.19182811 | Eh |
| Potential Energy | -3778.74278116 | Eh |
| Kinetic Energy | 1885.77544876 | Eh |
| Virial Ratio | 2.00381375 | |
| Dispersion correction | -0.026182434 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.28125 | 25.32385 | 0.04260 |
| y | 17.76183 | -17.62925 | 0.13258 |
| z | -2.62434 | 2.58858 | -0.03577 |
| μ [Debye] | 0.36545 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.9673324 | Eh |
| Final Single Point Energy | -1892.99351483 | |
| CPCM Dielectric | -0.04818019 | Eh |
| Nuclear Repulsion | 3589.08119321 | Eh |
| Dispersion correction | -0.026182434 | Eh |
Report data
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