GENERAL INFO
| Title: | Metaflumizone_E_CONF89_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346584 |
| 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 | 1.341063 |
| F2 | C24 | 1.335564 |
| F3 | C24 | 1.341975 |
| F4 | C36 | 1.333671 |
| F5 | C36 | 1.334616 |
| F6 | C36 | 1.324420 |
| O7 | C36 | 1.338678 |
| O7 | C32 | 1.393181 |
| O8 | C29 | 1.219466 |
| N9 | N10 | 1.335425 |
| N9 | C14 | 1.274332 |
| N10 | H47 | 1.013473 |
| N10 | C29 | 1.375367 |
| N11 | C28 | 1.392267 |
| N11 | H48 | 1.012391 |
| N11 | C29 | 1.356170 |
| N12 | C35 | 1.151912 |
| C13 | C16 | 1.506371 |
| C13 | H38 | 1.091971 |
| C13 | H37 | 1.093699 |
| C13 | C14 | 1.508946 |
| C14 | C15 | 1.479183 |
| C15 | C17 | 1.389891 |
| C15 | C19 | 1.395307 |
| C16 | C20 | 1.393722 |
| C16 | C21 | 1.391051 |
| C17 | H39 | 1.082636 |
| C17 | C18 | 1.389408 |
| C18 | C22 | 1.386787 |
| C18 | C24 | 1.496409 |
| C19 | C23 | 1.383441 |
| C19 | H40 | 1.082308 |
| C20 | C25 | 1.381798 |
| C20 | H41 | 1.083670 |
| C21 | C26 | 1.383628 |
| C21 | H42 | 1.082919 |
| C22 | C23 | 1.388218 |
| C22 | H43 | 1.081251 |
| C23 | H44 | 1.081830 |
| C25 | H45 | 1.081838 |
| C25 | C27 | 1.395078 |
| C26 | H46 | 1.081780 |
| C26 | C27 | 1.392982 |
| C27 | C35 | 1.426280 |
| C28 | C31 | 1.397954 |
| C28 | C30 | 1.395882 |
| C30 | C33 | 1.387112 |
| C30 | H49 | 1.077239 |
| C31 | H50 | 1.083653 |
| C31 | C34 | 1.382175 |
| C32 | C34 | 1.383832 |
| C32 | C33 | 1.381106 |
| C33 | H51 | 1.082390 |
| C34 | H52 | 1.082150 |
Solvation input
| CPCM Dielectric | -0.04826314Eh |
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 | -1892.96855621 | Eh |
| Nuclear Repulsion | 3574.04906477 | Eh |
| Electronic Energy | -5467.01762098 | Eh |
| One Electron Energy | -9701.01497038 | Eh |
| Two Electron Energy | 4233.99734940 | Eh |
| Potential Energy | -3778.73930694 | Eh |
| Kinetic Energy | 1885.77075073 | Eh |
| Virial Ratio | 2.00381690 | |
| Dispersion correction | -0.025676994 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.10516 | 22.01556 | -0.08960 |
| y | 9.62762 | -10.61197 | -0.98435 |
| z | 6.19106 | -5.27723 | 0.91383 |
| μ [Debye] | 3.42159 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96855621 | Eh |
| Final Single Point Energy | -1892.9942332 | |
| CPCM Dielectric | -0.04826314 | Eh |
| Nuclear Repulsion | 3574.04906477 | Eh |
| Dispersion correction | -0.025676994 | Eh |
Report data
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