GENERAL INFO
| Title: | Metaflumizone_E_CONF92_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346583 |
| 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 | 1.341642 |
| F2 | C24 | 1.340728 |
| F3 | C24 | 1.334950 |
| F4 | C36 | 1.324044 |
| F5 | C36 | 1.335373 |
| F6 | C36 | 1.334264 |
| O7 | C32 | 1.394063 |
| O7 | C36 | 1.337484 |
| O8 | C29 | 1.218668 |
| N9 | N10 | 1.334898 |
| N9 | C14 | 1.273950 |
| N10 | C29 | 1.377476 |
| N10 | H47 | 1.013729 |
| N11 | C28 | 1.391113 |
| N11 | C29 | 1.356314 |
| N11 | H48 | 1.012324 |
| N12 | C35 | 1.152038 |
| C13 | H38 | 1.093171 |
| C13 | C14 | 1.510580 |
| C13 | C16 | 1.505642 |
| C13 | H37 | 1.094062 |
| C14 | C15 | 1.479917 |
| C15 | C17 | 1.390044 |
| C15 | C19 | 1.395662 |
| C16 | C20 | 1.391029 |
| C16 | C21 | 1.393626 |
| C17 | H39 | 1.082671 |
| C17 | C18 | 1.390132 |
| C18 | C24 | 1.496276 |
| C18 | C22 | 1.386722 |
| C19 | C23 | 1.382999 |
| C19 | H40 | 1.082261 |
| C20 | H41 | 1.082965 |
| C20 | C25 | 1.383473 |
| C21 | H42 | 1.083447 |
| C21 | C26 | 1.381684 |
| C22 | C23 | 1.388170 |
| C22 | H43 | 1.081158 |
| C23 | H44 | 1.081822 |
| C25 | H45 | 1.081789 |
| C25 | C27 | 1.393049 |
| C26 | H46 | 1.081818 |
| C26 | C27 | 1.395151 |
| C27 | C35 | 1.425819 |
| C28 | C30 | 1.395497 |
| C28 | C31 | 1.398415 |
| C30 | C33 | 1.387965 |
| C30 | H49 | 1.077648 |
| C31 | H50 | 1.083763 |
| C31 | C34 | 1.380933 |
| C32 | C33 | 1.380993 |
| C32 | C34 | 1.383960 |
| C33 | H51 | 1.082483 |
| C34 | H52 | 1.082078 |
Solvation input
| CPCM Dielectric | -0.04831879Eh |
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 | -1892.96741323 | Eh |
| Nuclear Repulsion | 3587.15343949 | Eh |
| Electronic Energy | -5480.12085272 | Eh |
| One Electron Energy | -9727.30192405 | Eh |
| Two Electron Energy | 4247.18107133 | Eh |
| Potential Energy | -3778.74405889 | Eh |
| Kinetic Energy | 1885.77664566 | Eh |
| Virial Ratio | 2.00381316 | |
| Dispersion correction | -0.026117652 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.88639 | 24.88540 | -0.00099 |
| y | 16.39827 | -16.64920 | -0.25093 |
| z | 0.13340 | 0.22559 | 0.35899 |
| μ [Debye] | 1.11331 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96741323 | Eh |
| Final Single Point Energy | -1892.99353088 | |
| CPCM Dielectric | -0.04831879 | Eh |
| Nuclear Repulsion | 3587.15343949 | Eh |
| Dispersion correction | -0.026117652 | Eh |
Report data
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