GENERAL INFO
| Title: | Metaflumizone_E_CONF121_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346602 |
| 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 | 1.334471 |
| F2 | C24 | 1.341092 |
| F3 | C24 | 1.341085 |
| F4 | C36 | 1.324070 |
| F5 | C36 | 1.335004 |
| F6 | C36 | 1.335358 |
| O7 | C32 | 1.393452 |
| O7 | C36 | 1.336920 |
| O8 | C29 | 1.218760 |
| N9 | N10 | 1.334015 |
| N9 | C14 | 1.274705 |
| N10 | H47 | 1.013540 |
| N10 | C29 | 1.376224 |
| N11 | C28 | 1.391716 |
| N11 | H48 | 1.012444 |
| N11 | C29 | 1.356144 |
| N12 | C35 | 1.151838 |
| C13 | H38 | 1.091679 |
| C13 | C16 | 1.508970 |
| C13 | C14 | 1.510251 |
| C13 | H37 | 1.089557 |
| C14 | C15 | 1.479928 |
| C15 | C17 | 1.390050 |
| C15 | C19 | 1.397748 |
| C16 | C21 | 1.392372 |
| C16 | C20 | 1.394785 |
| C17 | H39 | 1.082542 |
| C17 | C18 | 1.390486 |
| C18 | C22 | 1.386205 |
| C18 | C24 | 1.496178 |
| C19 | H40 | 1.081947 |
| C19 | C23 | 1.382135 |
| C20 | C25 | 1.381940 |
| C20 | H41 | 1.082605 |
| C21 | C26 | 1.383711 |
| C21 | H42 | 1.083015 |
| C22 | H43 | 1.081273 |
| C22 | C23 | 1.388514 |
| C23 | H44 | 1.081809 |
| C25 | C27 | 1.394662 |
| C25 | H45 | 1.081860 |
| C26 | H46 | 1.081767 |
| C26 | C27 | 1.393159 |
| C27 | C35 | 1.426039 |
| C28 | C31 | 1.395763 |
| C28 | C30 | 1.397927 |
| C30 | C33 | 1.381255 |
| C30 | H49 | 1.083401 |
| C31 | C34 | 1.387510 |
| C31 | H50 | 1.077388 |
| C32 | C34 | 1.380862 |
| C32 | C33 | 1.383741 |
| C33 | H51 | 1.082063 |
| C34 | H52 | 1.082418 |
Solvation input
| CPCM Dielectric | -0.04787825Eh |
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 | -1892.96888527 | Eh |
| Nuclear Repulsion | 3558.91325703 | Eh |
| Electronic Energy | -5451.88214230 | Eh |
| One Electron Energy | -9670.42580364 | Eh |
| Two Electron Energy | 4218.54366134 | Eh |
| Potential Energy | -3778.74701204 | Eh |
| Kinetic Energy | 1885.77812677 | Eh |
| Virial Ratio | 2.00381315 | |
| Dispersion correction | -0.025190742 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.66843 | 22.06978 | -0.59865 |
| y | 8.68345 | -11.13773 | -2.45427 |
| z | 7.61490 | -6.62903 | 0.98587 |
| μ [Debye] | 6.89282 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96888527 | Eh |
| Final Single Point Energy | -1892.99407601 | |
| CPCM Dielectric | -0.04787825 | Eh |
| Nuclear Repulsion | 3558.91325703 | Eh |
| Dispersion correction | -0.025190742 | Eh |
Report data
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