GENERAL INFO
| Title: | Metaflumizone_E_CONF83_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346589 |
| 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 | 1.337554 |
| F2 | C24 | 1.339113 |
| F3 | C24 | 1.342071 |
| F4 | C36 | 1.334724 |
| F5 | C36 | 1.334160 |
| F6 | C36 | 1.324164 |
| O7 | C32 | 1.392375 |
| O7 | C36 | 1.337933 |
| O8 | C29 | 1.218453 |
| N9 | N10 | 1.331638 |
| N9 | C14 | 1.275027 |
| N10 | C29 | 1.378127 |
| N10 | H47 | 1.014274 |
| N11 | C29 | 1.355115 |
| N11 | C28 | 1.391016 |
| N11 | H48 | 1.011958 |
| N12 | C35 | 1.151974 |
| C13 | C14 | 1.505851 |
| C13 | H37 | 1.091202 |
| C13 | C16 | 1.510020 |
| C13 | H38 | 1.093483 |
| C14 | C15 | 1.481260 |
| C15 | C19 | 1.392722 |
| C15 | C17 | 1.398760 |
| C16 | C21 | 1.392975 |
| C16 | C20 | 1.393522 |
| C17 | C18 | 1.383295 |
| C17 | H39 | 1.081386 |
| C18 | C22 | 1.393139 |
| C18 | C24 | 1.498112 |
| C19 | H40 | 1.081173 |
| C19 | C23 | 1.388105 |
| C20 | C25 | 1.382987 |
| C20 | H41 | 1.082801 |
| C21 | C26 | 1.383023 |
| C21 | H42 | 1.083082 |
| C22 | H43 | 1.082157 |
| C22 | C23 | 1.381870 |
| C23 | H44 | 1.081751 |
| C25 | H45 | 1.081810 |
| C25 | C27 | 1.393966 |
| C26 | H46 | 1.081792 |
| C26 | C27 | 1.393366 |
| C27 | C35 | 1.426543 |
| C28 | C31 | 1.395314 |
| C28 | C30 | 1.398072 |
| C30 | H49 | 1.084066 |
| C30 | C33 | 1.381393 |
| C31 | C34 | 1.387001 |
| C31 | H50 | 1.077533 |
| C32 | C34 | 1.381006 |
| C32 | C33 | 1.383805 |
| C33 | H51 | 1.082088 |
| C34 | H52 | 1.082373 |
Solvation input
| CPCM Dielectric | -0.04766764Eh |
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 | -1892.96938131 | Eh |
| Nuclear Repulsion | 3597.56886118 | Eh |
| Electronic Energy | -5490.53824249 | Eh |
| One Electron Energy | -9747.91047485 | Eh |
| Two Electron Energy | 4257.37223236 | Eh |
| Potential Energy | -3778.73272372 | Eh |
| Kinetic Energy | 1885.76334241 | Eh |
| Virial Ratio | 2.00382128 | |
| Dispersion correction | -0.025191085 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -47.25968 | 44.87528 | -2.38440 |
| y | 16.02436 | -17.75462 | -1.73026 |
| z | 7.90099 | -6.03255 | 1.86844 |
| μ [Debye] | 8.86727 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96938131 | Eh |
| Final Single Point Energy | -1892.9945724 | |
| CPCM Dielectric | -0.04766764 | Eh |
| Nuclear Repulsion | 3597.56886118 | Eh |
| Dispersion correction | -0.025191085 | Eh |
Report data
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