GENERAL INFO
| Title: | Flucycloxuron_E_CONF54_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343953 |
| 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 | 1.731493 |
| F2 | C30 | 1.336520 |
| F3 | C31 | 1.334408 |
| O4 | C20 | 1.422658 |
| O4 | N7 | 1.365989 |
| O5 | C27 | 1.214031 |
| O6 | C29 | 1.214921 |
| N7 | C13 | 1.271774 |
| N8 | C24 | 1.398433 |
| N8 | C27 | 1.345861 |
| N8 | H50 | 1.015421 |
| N9 | C27 | 1.406030 |
| N9 | H51 | 1.012757 |
| N9 | C29 | 1.359620 |
| C10 | C11 | 1.504327 |
| C10 | C12 | 1.507332 |
| C10 | C13 | 1.486409 |
| C10 | H35 | 1.082405 |
| C11 | H36 | 1.082580 |
| C11 | H37 | 1.082383 |
| C11 | C12 | 1.486429 |
| C12 | H39 | 1.082827 |
| C12 | H38 | 1.082476 |
| C13 | C14 | 1.481902 |
| C14 | C15 | 1.393852 |
| C14 | C16 | 1.393019 |
| C15 | H40 | 1.081697 |
| C15 | C17 | 1.385434 |
| C16 | C18 | 1.385624 |
| C16 | H41 | 1.082904 |
| C17 | C19 | 1.386273 |
| C17 | H42 | 1.081715 |
| C18 | H43 | 1.081602 |
| C18 | C19 | 1.385128 |
| C20 | C21 | 1.499464 |
| C20 | H45 | 1.094239 |
| C20 | H44 | 1.091091 |
| C21 | C23 | 1.391267 |
| C21 | C22 | 1.389297 |
| C22 | H46 | 1.083959 |
| C22 | C25 | 1.387376 |
| C23 | C26 | 1.382281 |
| C23 | H47 | 1.083067 |
| C24 | C25 | 1.394976 |
| C24 | C26 | 1.396831 |
| C25 | H48 | 1.077274 |
| C26 | H49 | 1.084109 |
| C28 | C30 | 1.387072 |
| C28 | C31 | 1.388120 |
| C28 | C29 | 1.492963 |
| C30 | C32 | 1.379018 |
| C31 | C33 | 1.378331 |
| C32 | C34 | 1.386594 |
| C32 | H52 | 1.081553 |
| C33 | C34 | 1.387222 |
| C33 | H53 | 1.081621 |
| C34 | H54 | 1.081301 |
Solvation input
| CPCM Dielectric | -0.03961354Eh |
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 | -2014.66461640 | Eh |
| Nuclear Repulsion | 3298.08378488 | Eh |
| Electronic Energy | -5312.74840127 | Eh |
| One Electron Energy | -9316.12564015 | Eh |
| Two Electron Energy | 4003.37723888 | Eh |
| Potential Energy | -4022.32126443 | Eh |
| Kinetic Energy | 2007.65664803 | Eh |
| Virial Ratio | 2.00349062 | |
| Dispersion correction | -0.025124615 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.35264 | 22.73208 | 2.37945 |
| y | -6.44659 | 5.32023 | -1.12637 |
| z | 12.91697 | -11.93838 | 0.97859 |
| μ [Debye] | 7.13884 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.6646164 | Eh |
| Final Single Point Energy | -2014.68974101 | |
| CPCM Dielectric | -0.03961354 | Eh |
| Nuclear Repulsion | 3298.08378488 | Eh |
| Dispersion correction | -0.025124615 | Eh |
Report data
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