GENERAL INFO
| Title: | Metaflumizone_Z_CONF79_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346486 |
| 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 | 1.341310 |
| F2 | C24 | 1.334296 |
| F3 | C24 | 1.339168 |
| F4 | C36 | 1.324059 |
| F5 | C36 | 1.335236 |
| F6 | C36 | 1.335633 |
| O7 | C32 | 1.393294 |
| O7 | C36 | 1.336024 |
| O8 | C29 | 1.219182 |
| N9 | N10 | 1.338519 |
| N9 | C14 | 1.269624 |
| N10 | H47 | 1.014777 |
| N10 | C29 | 1.376829 |
| N11 | H48 | 1.013025 |
| N11 | C28 | 1.390180 |
| N11 | C29 | 1.357747 |
| N12 | C35 | 1.152347 |
| C13 | C14 | 1.509597 |
| C13 | C16 | 1.498667 |
| C13 | H37 | 1.093887 |
| C13 | H38 | 1.094131 |
| C14 | C15 | 1.481872 |
| C15 | C19 | 1.394273 |
| C15 | C17 | 1.390941 |
| C16 | C20 | 1.391839 |
| C16 | C21 | 1.392711 |
| C17 | H39 | 1.084236 |
| C17 | C18 | 1.389957 |
| C18 | C22 | 1.387722 |
| C18 | C24 | 1.496807 |
| C19 | H40 | 1.082801 |
| C19 | C23 | 1.383988 |
| C20 | H41 | 1.083084 |
| C20 | C25 | 1.383199 |
| C21 | H42 | 1.083132 |
| C21 | C26 | 1.382490 |
| C22 | C23 | 1.387244 |
| C22 | H43 | 1.081533 |
| C23 | H44 | 1.081793 |
| C25 | H45 | 1.081950 |
| C25 | C27 | 1.394199 |
| C26 | C27 | 1.394948 |
| C26 | H46 | 1.081929 |
| C27 | C35 | 1.425961 |
| C28 | C31 | 1.398291 |
| C28 | C30 | 1.395535 |
| C30 | H49 | 1.077669 |
| C30 | C33 | 1.387525 |
| C31 | H50 | 1.083255 |
| C31 | C34 | 1.380590 |
| C32 | C33 | 1.380737 |
| C32 | C34 | 1.383572 |
| C33 | H51 | 1.082470 |
| C34 | H52 | 1.082752 |
Solvation input
| CPCM Dielectric | -0.04577118Eh |
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 | -1892.96767471 | Eh |
| Nuclear Repulsion | 3677.06750711 | Eh |
| Electronic Energy | -5570.03518182 | Eh |
| One Electron Energy | -9907.66610308 | Eh |
| Two Electron Energy | 4337.63092126 | Eh |
| Potential Energy | -3778.75788002 | Eh |
| Kinetic Energy | 1885.79020530 | Eh |
| Virial Ratio | 2.00380608 | |
| Dispersion correction | -0.027864002 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.58342 | -21.02739 | 5.55603 |
| y | 17.95923 | -17.66195 | 0.29728 |
| z | -14.54910 | 13.48990 | -1.05920 |
| μ [Debye] | 14.39649 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96767471 | Eh |
| Final Single Point Energy | -1892.99553872 | |
| CPCM Dielectric | -0.04577118 | Eh |
| Nuclear Repulsion | 3677.06750711 | Eh |
| Dispersion correction | -0.027864002 | Eh |
Report data
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