GENERAL INFO
| Title: | Flucycloxuron_Z_CONF333_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343757 |
| 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 | 1.731598 |
| F2 | C30 | 1.333158 |
| F3 | C31 | 1.336318 |
| O4 | N7 | 1.362980 |
| O4 | C20 | 1.413469 |
| O5 | C27 | 1.214840 |
| O6 | C29 | 1.215714 |
| N7 | C13 | 1.276016 |
| N8 | C24 | 1.399986 |
| N8 | H50 | 1.015719 |
| N8 | C27 | 1.345603 |
| N9 | H51 | 1.012242 |
| N9 | C29 | 1.360433 |
| N9 | C27 | 1.405738 |
| C10 | C12 | 1.502207 |
| C10 | H35 | 1.086469 |
| C10 | C11 | 1.496659 |
| C10 | C13 | 1.486933 |
| C11 | H36 | 1.082983 |
| C11 | C12 | 1.493257 |
| C11 | H37 | 1.082443 |
| C12 | H38 | 1.082388 |
| C12 | H39 | 1.082787 |
| C13 | C14 | 1.476093 |
| C14 | C16 | 1.394036 |
| C14 | C15 | 1.395754 |
| C15 | C17 | 1.383839 |
| C15 | H40 | 1.081745 |
| C16 | C18 | 1.385791 |
| C16 | H41 | 1.081993 |
| C17 | C19 | 1.386704 |
| C17 | H42 | 1.081698 |
| C18 | C19 | 1.385260 |
| C18 | H43 | 1.081625 |
| C20 | C21 | 1.503347 |
| C20 | H45 | 1.094518 |
| C20 | H44 | 1.092856 |
| C21 | C22 | 1.390093 |
| C21 | C23 | 1.389338 |
| C22 | C25 | 1.382858 |
| C22 | H46 | 1.083806 |
| C23 | C26 | 1.387519 |
| C23 | H47 | 1.083190 |
| C24 | C25 | 1.395859 |
| C24 | C26 | 1.394943 |
| C25 | H48 | 1.083760 |
| C26 | H49 | 1.077406 |
| C28 | C29 | 1.491964 |
| C28 | C30 | 1.391124 |
| C28 | C31 | 1.389635 |
| C30 | C32 | 1.378321 |
| C31 | C33 | 1.378875 |
| C32 | C34 | 1.386751 |
| C32 | H52 | 1.081505 |
| C33 | C34 | 1.386069 |
| C33 | H53 | 1.081626 |
| C34 | H54 | 1.081328 |
Solvation input
| CPCM Dielectric | -0.04080818Eh |
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 | -2014.66622158 | Eh |
| Nuclear Repulsion | 3260.19769854 | Eh |
| Electronic Energy | -5274.86392012 | Eh |
| One Electron Energy | -9240.52538231 | Eh |
| Two Electron Energy | 3965.66146219 | Eh |
| Potential Energy | -4022.30888275 | Eh |
| Kinetic Energy | 2007.64266117 | Eh |
| Virial Ratio | 2.00349841 | |
| Dispersion correction | -0.024639307 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.88632 | -29.01163 | -2.12531 |
| y | -21.66505 | 21.57228 | -0.09277 |
| z | -6.19584 | 5.79590 | -0.39994 |
| μ [Debye] | 5.50197 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66622158 | Eh |
| Final Single Point Energy | -2014.69086089 | |
| CPCM Dielectric | -0.04080818 | Eh |
| Nuclear Repulsion | 3260.19769854 | Eh |
| Dispersion correction | -0.024639307 | Eh |
Report data
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