GENERAL INFO
| Title: | Metaflumizone_E_CONF100_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346617 |
| 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 | 1.339586 |
| F2 | C24 | 1.335847 |
| F3 | C24 | 1.341522 |
| F4 | C36 | 1.324231 |
| F5 | C36 | 1.335372 |
| F6 | C36 | 1.333749 |
| O7 | C36 | 1.337975 |
| O7 | C32 | 1.393355 |
| O8 | C29 | 1.218472 |
| N9 | N10 | 1.333295 |
| N9 | C14 | 1.275255 |
| N10 | H47 | 1.014382 |
| N10 | C29 | 1.378228 |
| N11 | H48 | 1.012382 |
| N11 | C28 | 1.391872 |
| N11 | C29 | 1.356327 |
| N12 | C35 | 1.152186 |
| C13 | H38 | 1.093370 |
| C13 | C16 | 1.510441 |
| C13 | H37 | 1.091116 |
| C13 | C14 | 1.508150 |
| C14 | C15 | 1.480393 |
| C15 | C17 | 1.391677 |
| C15 | C19 | 1.398198 |
| C16 | C21 | 1.393268 |
| C16 | C20 | 1.393429 |
| C17 | H39 | 1.081714 |
| C17 | C18 | 1.391379 |
| C18 | C22 | 1.385937 |
| C18 | C24 | 1.497590 |
| C19 | H40 | 1.081718 |
| C19 | C23 | 1.381410 |
| C20 | C25 | 1.382722 |
| C20 | H41 | 1.083008 |
| C21 | C26 | 1.383049 |
| C21 | H42 | 1.082701 |
| C22 | H43 | 1.081317 |
| C22 | C23 | 1.388611 |
| C23 | H44 | 1.081827 |
| C25 | H45 | 1.081838 |
| C25 | C27 | 1.393401 |
| C26 | H46 | 1.081848 |
| C26 | C27 | 1.394121 |
| C27 | C35 | 1.426054 |
| C28 | C30 | 1.395784 |
| C28 | C31 | 1.398303 |
| C30 | H49 | 1.077336 |
| C30 | C33 | 1.387072 |
| C31 | C34 | 1.381745 |
| C31 | H50 | 1.083568 |
| C32 | C33 | 1.380973 |
| C32 | C34 | 1.383720 |
| C33 | H51 | 1.082544 |
| C34 | H52 | 1.082187 |
Solvation input
| CPCM Dielectric | -0.04676255Eh |
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 | -1892.96879895 | Eh |
| Nuclear Repulsion | 3568.88420779 | Eh |
| Electronic Energy | -5461.85300674 | Eh |
| One Electron Energy | -9690.42003647 | Eh |
| Two Electron Energy | 4228.56702973 | Eh |
| Potential Energy | -3778.72195437 | Eh |
| Kinetic Energy | 1885.75315542 | Eh |
| Virial Ratio | 2.00382640 | |
| Dispersion correction | -0.025272934 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.67388 | 21.73458 | 0.06070 |
| y | 8.72497 | -10.93802 | -2.21306 |
| z | 7.79240 | -6.06241 | 1.72999 |
| μ [Debye] | 7.14158 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96879895 | Eh |
| Final Single Point Energy | -1892.99407188 | |
| CPCM Dielectric | -0.04676255 | Eh |
| Nuclear Repulsion | 3568.88420779 | Eh |
| Dispersion correction | -0.025272934 | Eh |
Report data
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