GENERAL INFO
| Title: | Flucycloxuron_E_CONF327_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343987 |
| 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 | 1.731017 |
| F2 | C30 | 1.334923 |
| F3 | C31 | 1.336172 |
| O4 | N7 | 1.382370 |
| O4 | C20 | 1.418028 |
| O5 | C27 | 1.214038 |
| O6 | C29 | 1.215006 |
| N7 | C13 | 1.272565 |
| N8 | C24 | 1.399729 |
| N8 | H50 | 1.015503 |
| N8 | C27 | 1.346034 |
| N9 | C29 | 1.358317 |
| N9 | C27 | 1.407100 |
| N9 | H51 | 1.012572 |
| C10 | C13 | 1.481122 |
| C10 | H35 | 1.083928 |
| C10 | C12 | 1.512463 |
| C10 | C11 | 1.495403 |
| C11 | C12 | 1.490834 |
| C11 | H36 | 1.081541 |
| C11 | H37 | 1.082273 |
| C12 | H39 | 1.083226 |
| C12 | H38 | 1.082353 |
| C13 | C14 | 1.481311 |
| C14 | C16 | 1.392847 |
| C14 | C15 | 1.392190 |
| C15 | C17 | 1.385627 |
| C15 | H40 | 1.081775 |
| C16 | C18 | 1.385419 |
| C16 | H41 | 1.082541 |
| C17 | C19 | 1.386042 |
| C17 | H42 | 1.081675 |
| C18 | C19 | 1.385525 |
| C18 | H43 | 1.081641 |
| C20 | C21 | 1.502343 |
| C20 | H45 | 1.091869 |
| C20 | H44 | 1.095303 |
| C21 | C22 | 1.386840 |
| C21 | C23 | 1.393645 |
| C22 | C25 | 1.389870 |
| C22 | H46 | 1.083768 |
| C23 | C26 | 1.380220 |
| C23 | H47 | 1.083771 |
| C24 | C26 | 1.398421 |
| C24 | C25 | 1.392788 |
| C25 | H48 | 1.077797 |
| C26 | H49 | 1.084046 |
| C28 | C29 | 1.493859 |
| C28 | C30 | 1.387380 |
| C28 | C31 | 1.386383 |
| C30 | C32 | 1.378089 |
| C31 | C33 | 1.379281 |
| C32 | H52 | 1.081510 |
| C32 | C34 | 1.387418 |
| C33 | H53 | 1.081612 |
| C33 | C34 | 1.386533 |
| C34 | H54 | 1.081368 |
Solvation input
| CPCM Dielectric | -0.03976290Eh |
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 | -2014.66207753 | Eh |
| Nuclear Repulsion | 3458.84318888 | Eh |
| Electronic Energy | -5473.50526642 | Eh |
| One Electron Energy | -9637.35459173 | Eh |
| Two Electron Energy | 4163.84932532 | Eh |
| Potential Energy | -4022.31680469 | Eh |
| Kinetic Energy | 2007.65472716 | Eh |
| Virial Ratio | 2.00349032 | |
| Dispersion correction | -0.028464844 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.95224 | 28.56671 | 2.61446 |
| y | 8.78372 | -9.43159 | -0.64786 |
| z | -15.21982 | 14.47227 | -0.74755 |
| μ [Debye] | 7.10521 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66207753 | Eh |
| Final Single Point Energy | -2014.69054238 | |
| CPCM Dielectric | -0.0397629 | Eh |
| Nuclear Repulsion | 3458.84318888 | Eh |
| Dispersion correction | -0.028464844 | Eh |
Report data
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