GENERAL INFO
| Title: | Flucycloxuron_E_CONF254_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344018 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C25H20ClF2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.732433 |
| F2 | C30 | 1.333210 |
| F3 | C31 | 1.336124 |
| O4 | C20 | 1.414282 |
| O4 | N7 | 1.374035 |
| O5 | C27 | 1.214616 |
| O6 | C29 | 1.215819 |
| N7 | C13 | 1.272257 |
| N8 | H50 | 1.015811 |
| N8 | C24 | 1.398696 |
| N8 | C27 | 1.345170 |
| N9 | C27 | 1.406279 |
| N9 | H51 | 1.012092 |
| N9 | C29 | 1.360485 |
| C10 | H35 | 1.083624 |
| C10 | C11 | 1.506350 |
| C10 | C12 | 1.505480 |
| C10 | C13 | 1.475517 |
| C11 | H37 | 1.082270 |
| C11 | C12 | 1.487607 |
| C11 | H36 | 1.082738 |
| C12 | H39 | 1.082783 |
| C12 | H38 | 1.082227 |
| C13 | C14 | 1.484340 |
| C14 | C16 | 1.391167 |
| C14 | C15 | 1.390120 |
| C15 | H40 | 1.082696 |
| C15 | C17 | 1.386798 |
| C16 | C18 | 1.386194 |
| C16 | H41 | 1.082869 |
| C17 | H42 | 1.081620 |
| C17 | C19 | 1.385531 |
| C18 | H43 | 1.081713 |
| C18 | C19 | 1.385898 |
| C20 | C21 | 1.502934 |
| C20 | H45 | 1.094788 |
| C20 | H44 | 1.092618 |
| C21 | C23 | 1.393364 |
| C21 | C22 | 1.386638 |
| C22 | C25 | 1.390165 |
| C22 | H46 | 1.083855 |
| C23 | H47 | 1.083411 |
| C23 | C26 | 1.379888 |
| C24 | C26 | 1.398249 |
| C24 | C25 | 1.392520 |
| C25 | H48 | 1.077595 |
| C26 | H49 | 1.084115 |
| C28 | C31 | 1.388338 |
| C28 | C30 | 1.389815 |
| C28 | C29 | 1.491260 |
| C30 | C32 | 1.378164 |
| C31 | C33 | 1.378926 |
| C32 | H52 | 1.081537 |
| C32 | C34 | 1.387166 |
| C33 | H53 | 1.081640 |
| C33 | C34 | 1.386255 |
| C34 | H54 | 1.081365 |
Solvation input
| CPCM Dielectric | -0.04192054Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2014.66559251 | Eh |
| Nuclear Repulsion | 3328.35892711 | Eh |
| Electronic Energy | -5343.02451961 | Eh |
| One Electron Energy | -9376.47153239 | Eh |
| Two Electron Energy | 4033.44701278 | Eh |
| Potential Energy | -4022.32236453 | Eh |
| Kinetic Energy | 2007.65677203 | Eh |
| Virial Ratio | 2.00349105 | |
| Dispersion correction | -0.026149619 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.72426 | 28.96544 | 2.24118 |
| y | -4.34674 | 3.25177 | -1.09497 |
| z | 11.88992 | -11.43126 | 0.45866 |
| μ [Debye] | 6.44646 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66559251 | Eh |
| Final Single Point Energy | -2014.69174212 | |
| CPCM Dielectric | -0.04192054 | Eh |
| Nuclear Repulsion | 3328.35892711 | Eh |
| Dispersion correction | -0.026149619 | Eh |
Report data
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