GENERAL INFO
| Title: | Metaflumizone_E_CONF111_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346608 |
| 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 | 1.341147 |
| F2 | C24 | 1.335238 |
| F3 | C24 | 1.340642 |
| F4 | C36 | 1.334079 |
| F5 | C36 | 1.324078 |
| F6 | C36 | 1.334605 |
| O7 | C36 | 1.338026 |
| O7 | C32 | 1.392879 |
| O8 | C29 | 1.218841 |
| N9 | N10 | 1.335126 |
| N9 | C14 | 1.276041 |
| N10 | H47 | 1.013938 |
| N10 | C29 | 1.376855 |
| N11 | C29 | 1.355891 |
| N11 | C28 | 1.392062 |
| N11 | H48 | 1.012333 |
| N12 | C35 | 1.151805 |
| C13 | H38 | 1.094418 |
| C13 | C14 | 1.507762 |
| C13 | H37 | 1.090484 |
| C13 | C16 | 1.511358 |
| C14 | C15 | 1.478337 |
| C15 | C17 | 1.391190 |
| C15 | C19 | 1.397564 |
| C16 | C21 | 1.392636 |
| C16 | C20 | 1.394082 |
| C17 | H39 | 1.083189 |
| C17 | C18 | 1.391211 |
| C18 | C24 | 1.498253 |
| C18 | C22 | 1.386697 |
| C19 | H40 | 1.082066 |
| C19 | C23 | 1.382073 |
| C20 | C25 | 1.382198 |
| C20 | H41 | 1.083145 |
| C21 | H42 | 1.083158 |
| C21 | C26 | 1.383772 |
| C22 | H43 | 1.081203 |
| C22 | C23 | 1.388535 |
| C23 | H44 | 1.081848 |
| C25 | C27 | 1.394918 |
| C25 | H45 | 1.081825 |
| C26 | C27 | 1.392907 |
| C26 | H46 | 1.081861 |
| C27 | C35 | 1.425821 |
| C28 | C30 | 1.395684 |
| C28 | C31 | 1.397819 |
| C30 | H49 | 1.077383 |
| C30 | C33 | 1.387515 |
| C31 | H50 | 1.083600 |
| C31 | C34 | 1.381535 |
| C32 | C33 | 1.381301 |
| C32 | C34 | 1.383849 |
| C33 | H51 | 1.082407 |
| C34 | H52 | 1.082196 |
Solvation input
| CPCM Dielectric | -0.04673038Eh |
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 | -1892.96909243 | Eh |
| Nuclear Repulsion | 3546.04216471 | Eh |
| Electronic Energy | -5439.01125715 | Eh |
| One Electron Energy | -9644.89941031 | Eh |
| Two Electron Energy | 4205.88815317 | Eh |
| Potential Energy | -3778.72529114 | Eh |
| Kinetic Energy | 1885.75619871 | Eh |
| Virial Ratio | 2.00382493 | |
| Dispersion correction | -0.024867292 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.58339 | 25.75779 | -0.82560 |
| y | 11.86407 | -14.87253 | -3.00846 |
| z | -3.08338 | 3.29786 | 0.21447 |
| μ [Debye] | 7.94833 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96909243 | Eh |
| Final Single Point Energy | -1892.99395973 | |
| CPCM Dielectric | -0.04673038 | Eh |
| Nuclear Repulsion | 3546.04216471 | Eh |
| Dispersion correction | -0.024867292 | Eh |
Report data
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