GENERAL INFO
| Title: | Metaflumizone_Z_CONF35_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346504 |
| 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 | 1.335809 |
| F2 | C24 | 1.338173 |
| F3 | C24 | 1.340479 |
| F4 | C36 | 1.336829 |
| F5 | C36 | 1.332007 |
| F6 | C36 | 1.325065 |
| O7 | C32 | 1.388187 |
| O7 | C36 | 1.335269 |
| O8 | C29 | 1.219828 |
| N9 | N10 | 1.339193 |
| N9 | C14 | 1.269997 |
| N10 | H47 | 1.014905 |
| N10 | C29 | 1.375896 |
| N11 | C29 | 1.356496 |
| N11 | H48 | 1.013028 |
| N11 | C28 | 1.392359 |
| N12 | C35 | 1.152129 |
| C13 | H37 | 1.093872 |
| C13 | C16 | 1.498378 |
| C13 | H38 | 1.094541 |
| C13 | C14 | 1.508014 |
| C14 | C15 | 1.482168 |
| C15 | C19 | 1.391374 |
| C15 | C17 | 1.393123 |
| C16 | C20 | 1.391793 |
| C16 | C21 | 1.392395 |
| C17 | H39 | 1.082792 |
| C17 | C18 | 1.386722 |
| C18 | C22 | 1.390586 |
| C18 | C24 | 1.497029 |
| C19 | H40 | 1.082819 |
| C19 | C23 | 1.386619 |
| C20 | H41 | 1.083013 |
| C20 | C25 | 1.382966 |
| C21 | H42 | 1.083013 |
| C21 | C26 | 1.382776 |
| C22 | H43 | 1.082526 |
| C22 | C23 | 1.384939 |
| C23 | H44 | 1.081635 |
| C25 | H45 | 1.081848 |
| C25 | C27 | 1.394108 |
| C26 | H46 | 1.081872 |
| C26 | C27 | 1.394699 |
| C27 | C35 | 1.425668 |
| C28 | C31 | 1.395911 |
| C28 | C30 | 1.395008 |
| C30 | C33 | 1.385895 |
| C30 | H49 | 1.077509 |
| C31 | C34 | 1.383433 |
| C31 | H50 | 1.083631 |
| C32 | C34 | 1.385758 |
| C32 | C33 | 1.382641 |
| C33 | H51 | 1.082651 |
| C34 | H52 | 1.081171 |
Solvation input
| CPCM Dielectric | -0.04561395Eh |
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 | -1892.96610434 | Eh |
| Nuclear Repulsion | 3671.28862576 | Eh |
| Electronic Energy | -5564.25473010 | Eh |
| One Electron Energy | -9896.05709684 | Eh |
| Two Electron Energy | 4331.80236674 | Eh |
| Potential Energy | -3778.74328626 | Eh |
| Kinetic Energy | 1885.77718192 | Eh |
| Virial Ratio | 2.00381218 | |
| Dispersion correction | -0.027546964 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.51838 | -19.27442 | 5.24396 |
| y | 13.40026 | -13.00331 | 0.39695 |
| z | -14.33754 | 13.01838 | -1.31917 |
| μ [Debye] | 13.78134 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96610434 | Eh |
| Final Single Point Energy | -1892.9936513 | |
| CPCM Dielectric | -0.04561395 | Eh |
| Nuclear Repulsion | 3671.28862576 | Eh |
| Dispersion correction | -0.027546964 | Eh |
Report data
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