GENERAL INFO
| Title: | Metaflumizone_E_CONF102_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346615 |
| 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 | 1.334741 |
| F2 | C24 | 1.340816 |
| F3 | C24 | 1.341069 |
| F4 | C36 | 1.334606 |
| F5 | C36 | 1.334219 |
| F6 | C36 | 1.324022 |
| O7 | C32 | 1.393465 |
| O7 | C36 | 1.337748 |
| O8 | C29 | 1.218782 |
| N9 | N10 | 1.332271 |
| N9 | C14 | 1.273984 |
| N10 | C29 | 1.377404 |
| N10 | H47 | 1.013644 |
| N11 | C28 | 1.390889 |
| N11 | C29 | 1.356212 |
| N11 | H48 | 1.012301 |
| N12 | C35 | 1.152394 |
| C13 | C16 | 1.506684 |
| C13 | H38 | 1.092526 |
| C13 | H37 | 1.093841 |
| C13 | C14 | 1.505941 |
| C14 | C15 | 1.480251 |
| C15 | C17 | 1.392671 |
| C15 | C19 | 1.394403 |
| C16 | C20 | 1.393267 |
| C16 | C21 | 1.391994 |
| C17 | C18 | 1.386796 |
| C17 | H39 | 1.082618 |
| C18 | C22 | 1.389168 |
| C18 | C24 | 1.497532 |
| C19 | C23 | 1.385539 |
| C19 | H40 | 1.082022 |
| C20 | C25 | 1.382504 |
| C20 | H41 | 1.083347 |
| C21 | C26 | 1.383349 |
| C21 | H42 | 1.083001 |
| C22 | C23 | 1.386248 |
| C22 | H43 | 1.081396 |
| C23 | H44 | 1.081706 |
| C25 | H45 | 1.081812 |
| C25 | C27 | 1.394629 |
| C26 | H46 | 1.081849 |
| C26 | C27 | 1.393356 |
| C27 | C35 | 1.425959 |
| C28 | C31 | 1.395214 |
| C28 | C30 | 1.398241 |
| C30 | H49 | 1.083707 |
| C30 | C33 | 1.381187 |
| C31 | H50 | 1.077371 |
| C31 | C34 | 1.387383 |
| C32 | C34 | 1.381296 |
| C32 | C33 | 1.383718 |
| C33 | H51 | 1.082110 |
| C34 | H52 | 1.082257 |
Solvation input
| CPCM Dielectric | -0.04827593Eh |
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 | -1892.96838221 | Eh |
| Nuclear Repulsion | 3607.61786043 | Eh |
| Electronic Energy | -5500.58624264 | Eh |
| One Electron Energy | -9768.26596010 | Eh |
| Two Electron Energy | 4267.67971746 | Eh |
| Potential Energy | -3778.75117036 | Eh |
| Kinetic Energy | 1885.78278816 | Eh |
| Virial Ratio | 2.00381040 | |
| Dispersion correction | -0.025456606 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -44.17525 | 42.29420 | -1.88105 |
| y | 16.59267 | -17.17073 | -0.57806 |
| z | 11.01717 | -8.78515 | 2.23202 |
| μ [Debye] | 7.56346 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96838221 | Eh |
| Final Single Point Energy | -1892.99383882 | |
| CPCM Dielectric | -0.04827593 | Eh |
| Nuclear Repulsion | 3607.61786043 | Eh |
| Dispersion correction | -0.025456606 | Eh |
Report data
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