GENERAL INFO
| Title: | Metaflumizone_E_CONF84_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346588 |
| 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 | 1.341778 |
| F2 | C24 | 1.338222 |
| F3 | C24 | 1.337720 |
| F4 | C36 | 1.323676 |
| F5 | C36 | 1.334471 |
| F6 | C36 | 1.334891 |
| O7 | C32 | 1.392842 |
| O7 | C36 | 1.337972 |
| O8 | C29 | 1.218156 |
| N9 | N10 | 1.331853 |
| N9 | C14 | 1.274803 |
| N10 | C29 | 1.379184 |
| N10 | H47 | 1.014512 |
| N11 | C29 | 1.355178 |
| N11 | C28 | 1.390578 |
| N11 | H48 | 1.012080 |
| N12 | C35 | 1.151936 |
| C13 | C14 | 1.505999 |
| C13 | H38 | 1.090757 |
| C13 | H37 | 1.093927 |
| C13 | C16 | 1.510250 |
| C14 | C15 | 1.480415 |
| C15 | C19 | 1.392981 |
| C15 | C17 | 1.398251 |
| C16 | C21 | 1.393091 |
| C16 | C20 | 1.393808 |
| C17 | C18 | 1.383495 |
| C17 | H39 | 1.081341 |
| C18 | C22 | 1.392651 |
| C18 | C24 | 1.498319 |
| C19 | C23 | 1.387832 |
| C19 | H40 | 1.081533 |
| C20 | H41 | 1.082538 |
| C20 | C25 | 1.382441 |
| C21 | C26 | 1.383250 |
| C21 | H42 | 1.083024 |
| C22 | H43 | 1.081991 |
| C22 | C23 | 1.382533 |
| C23 | H44 | 1.081811 |
| C25 | C27 | 1.394011 |
| C25 | H45 | 1.081808 |
| C26 | H46 | 1.081826 |
| C26 | C27 | 1.393394 |
| C27 | C35 | 1.425878 |
| C28 | C30 | 1.395208 |
| C28 | C31 | 1.398048 |
| C30 | C33 | 1.387168 |
| C30 | H49 | 1.077571 |
| C31 | H50 | 1.083925 |
| C31 | C34 | 1.380631 |
| C32 | C33 | 1.381187 |
| C32 | C34 | 1.383613 |
| C33 | H51 | 1.082394 |
| C34 | H52 | 1.082108 |
Solvation input
| CPCM Dielectric | -0.04746742Eh |
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 | -1892.96910744 | Eh |
| Nuclear Repulsion | 3602.93592101 | Eh |
| Electronic Energy | -5495.90502846 | Eh |
| One Electron Energy | -9758.64585918 | Eh |
| Two Electron Energy | 4262.74083072 | Eh |
| Potential Energy | -3778.74080565 | Eh |
| Kinetic Energy | 1885.77169821 | Eh |
| Virial Ratio | 2.00381669 | |
| Dispersion correction | -0.025264370 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -47.07784 | 44.67013 | -2.40771 |
| y | 15.50128 | -17.45702 | -1.95574 |
| z | -9.91762 | 8.07146 | -1.84615 |
| μ [Debye] | 9.17524 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96910744 | Eh |
| Final Single Point Energy | -1892.99437181 | |
| CPCM Dielectric | -0.04746742 | Eh |
| Nuclear Repulsion | 3602.93592101 | Eh |
| Dispersion correction | -0.025264370 | Eh |
Report data
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