GENERAL INFO
| Title: | Metaflumizone_Z_CONF51_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346495 |
| 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 | 1.335154 |
| F2 | C24 | 1.340841 |
| F3 | C24 | 1.338791 |
| F4 | C36 | 1.323740 |
| F5 | C36 | 1.334949 |
| F6 | C36 | 1.334618 |
| O7 | C36 | 1.337800 |
| O7 | C32 | 1.393343 |
| O8 | C29 | 1.219329 |
| N9 | C14 | 1.269263 |
| N9 | N10 | 1.339946 |
| N10 | C29 | 1.375271 |
| N10 | H47 | 1.014631 |
| N11 | C28 | 1.389231 |
| N11 | C29 | 1.357619 |
| N11 | H48 | 1.012919 |
| N12 | C35 | 1.152315 |
| C13 | C16 | 1.500093 |
| C13 | H37 | 1.094651 |
| C13 | C14 | 1.506959 |
| C13 | H38 | 1.093811 |
| C14 | C15 | 1.482903 |
| C15 | C17 | 1.389831 |
| C15 | C19 | 1.394288 |
| C16 | C20 | 1.392661 |
| C16 | C21 | 1.392361 |
| C17 | H39 | 1.083425 |
| C17 | C18 | 1.390381 |
| C18 | C24 | 1.498607 |
| C18 | C22 | 1.388797 |
| C19 | H40 | 1.083328 |
| C19 | C23 | 1.384304 |
| C20 | H41 | 1.083003 |
| C20 | C25 | 1.382917 |
| C21 | C26 | 1.383295 |
| C21 | H42 | 1.082925 |
| C22 | H43 | 1.081298 |
| C22 | C23 | 1.386846 |
| C23 | H44 | 1.081604 |
| C25 | H45 | 1.081929 |
| C25 | C27 | 1.394490 |
| C26 | H46 | 1.081899 |
| C26 | C27 | 1.394190 |
| C27 | C35 | 1.425880 |
| C28 | C31 | 1.398386 |
| C28 | C30 | 1.395194 |
| C30 | C33 | 1.387394 |
| C30 | H49 | 1.077522 |
| C31 | H50 | 1.083912 |
| C31 | C34 | 1.380486 |
| C32 | C33 | 1.380966 |
| C32 | C34 | 1.383589 |
| C33 | H51 | 1.082466 |
| C34 | H52 | 1.082353 |
Solvation input
| CPCM Dielectric | -0.04539681Eh |
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 | -1892.96792722 | Eh |
| Nuclear Repulsion | 3657.23199591 | Eh |
| Electronic Energy | -5550.19992313 | Eh |
| One Electron Energy | -9867.74112984 | Eh |
| Two Electron Energy | 4317.54120672 | Eh |
| Potential Energy | -3778.76294985 | Eh |
| Kinetic Energy | 1885.79502263 | Eh |
| Virial Ratio | 2.00380365 | |
| Dispersion correction | -0.027560513 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.83352 | -12.24283 | 4.59069 |
| y | 7.26775 | -8.11516 | -0.84742 |
| z | -20.24372 | 18.84513 | -1.39859 |
| μ [Debye] | 12.38683 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96792722 | Eh |
| Final Single Point Energy | -1892.99548773 | |
| CPCM Dielectric | -0.04539681 | Eh |
| Nuclear Repulsion | 3657.23199591 | Eh |
| Dispersion correction | -0.027560513 | Eh |
Report data
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