GENERAL INFO
| Title: | Metaflumizone_E_CONF78_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346594 |
| 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 | 1.341777 |
| F2 | C24 | 1.338348 |
| F3 | C24 | 1.337142 |
| F4 | C36 | 1.333828 |
| F5 | C36 | 1.334992 |
| F6 | C36 | 1.323568 |
| O7 | C32 | 1.392480 |
| O7 | C36 | 1.337611 |
| O8 | C29 | 1.218248 |
| N9 | N10 | 1.332123 |
| N9 | C14 | 1.274437 |
| N10 | C29 | 1.379484 |
| N10 | H47 | 1.014495 |
| N11 | C28 | 1.390934 |
| N11 | C29 | 1.356082 |
| N11 | H48 | 1.012094 |
| N12 | C35 | 1.151868 |
| C13 | H38 | 1.094226 |
| C13 | H37 | 1.091331 |
| C13 | C14 | 1.505545 |
| C13 | C16 | 1.510574 |
| C14 | C15 | 1.479583 |
| C15 | C17 | 1.396716 |
| C15 | C19 | 1.393097 |
| C16 | C20 | 1.393531 |
| C16 | C21 | 1.393742 |
| C17 | C18 | 1.384097 |
| C17 | H39 | 1.081562 |
| C18 | C22 | 1.392304 |
| C18 | C24 | 1.498280 |
| C19 | H40 | 1.081846 |
| C19 | C23 | 1.387368 |
| C20 | C25 | 1.383390 |
| C20 | H41 | 1.082738 |
| C21 | C26 | 1.382378 |
| C21 | H42 | 1.082994 |
| C22 | H43 | 1.081873 |
| C22 | C23 | 1.383529 |
| C23 | H44 | 1.081704 |
| C25 | H45 | 1.081770 |
| C25 | C27 | 1.393843 |
| C26 | H46 | 1.081822 |
| C26 | C27 | 1.393787 |
| C27 | C35 | 1.425600 |
| C28 | C31 | 1.395026 |
| C28 | C30 | 1.398621 |
| C30 | C33 | 1.381056 |
| C30 | H49 | 1.084079 |
| C31 | H50 | 1.077668 |
| C31 | C34 | 1.387496 |
| C32 | C34 | 1.381342 |
| C32 | C33 | 1.384010 |
| C33 | H51 | 1.082170 |
| C34 | H52 | 1.082462 |
Solvation input
| CPCM Dielectric | -0.04707292Eh |
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 | -1892.96895926 | Eh |
| Nuclear Repulsion | 3598.79243618 | Eh |
| Electronic Energy | -5491.76139544 | Eh |
| One Electron Energy | -9750.34501584 | Eh |
| Two Electron Energy | 4258.58362039 | Eh |
| Potential Energy | -3778.73071948 | Eh |
| Kinetic Energy | 1885.76176022 | Eh |
| Virial Ratio | 2.00382190 | |
| Dispersion correction | -0.025268234 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -46.03561 | 43.38460 | -2.65101 |
| y | 12.68140 | -14.66743 | -1.98603 |
| z | 11.32052 | -9.65570 | 1.66482 |
| μ [Debye] | 9.42311 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96895926 | Eh |
| Final Single Point Energy | -1892.99422749 | |
| CPCM Dielectric | -0.04707292 | Eh |
| Nuclear Repulsion | 3598.79243618 | Eh |
| Dispersion correction | -0.025268234 | Eh |
Report data
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