GENERAL INFO
| Title: | Flucycloxuron_Z_CONF413_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343739 |
| 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 | 1.731855 |
| F2 | C30 | 1.333836 |
| F3 | C31 | 1.336260 |
| O4 | N7 | 1.360231 |
| O4 | C20 | 1.417712 |
| O5 | C27 | 1.214542 |
| O6 | C29 | 1.215470 |
| N7 | C13 | 1.275973 |
| N8 | H50 | 1.015629 |
| N8 | C27 | 1.345902 |
| N8 | C24 | 1.399624 |
| N9 | C27 | 1.406900 |
| N9 | H51 | 1.012394 |
| N9 | C29 | 1.359136 |
| C10 | C11 | 1.496828 |
| C10 | H35 | 1.086151 |
| C10 | C13 | 1.486746 |
| C10 | C12 | 1.502788 |
| C11 | H36 | 1.083076 |
| C11 | C12 | 1.493263 |
| C11 | H37 | 1.082454 |
| C12 | H39 | 1.082911 |
| C12 | H38 | 1.082350 |
| C13 | C14 | 1.476686 |
| C14 | C16 | 1.394163 |
| C14 | C15 | 1.395515 |
| C15 | C17 | 1.384156 |
| C15 | H40 | 1.081963 |
| C16 | C18 | 1.385663 |
| C16 | H41 | 1.082052 |
| C17 | C19 | 1.386795 |
| C17 | H42 | 1.081803 |
| C18 | H43 | 1.081679 |
| C18 | C19 | 1.385309 |
| C20 | C21 | 1.500310 |
| C20 | H45 | 1.095131 |
| C20 | H44 | 1.095786 |
| C21 | C23 | 1.388868 |
| C21 | C22 | 1.392480 |
| C22 | C25 | 1.382500 |
| C22 | H46 | 1.082428 |
| C23 | C26 | 1.387934 |
| C23 | H47 | 1.083850 |
| C24 | C26 | 1.393436 |
| C24 | C25 | 1.396505 |
| C25 | H48 | 1.084057 |
| C26 | H49 | 1.077644 |
| C28 | C30 | 1.389420 |
| C28 | C29 | 1.492824 |
| C28 | C31 | 1.388041 |
| C30 | C32 | 1.377982 |
| C31 | C33 | 1.379198 |
| C32 | H52 | 1.081641 |
| C32 | C34 | 1.387164 |
| C33 | H53 | 1.081502 |
| C33 | C34 | 1.386214 |
| C34 | H54 | 1.081325 |
Solvation input
| CPCM Dielectric | -0.03953837Eh |
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 | -2014.66536405 | Eh |
| Nuclear Repulsion | 3181.01880819 | Eh |
| Electronic Energy | -5195.68417223 | Eh |
| One Electron Energy | -9081.51175188 | Eh |
| Two Electron Energy | 3885.82757964 | Eh |
| Potential Energy | -4022.29777424 | Eh |
| Kinetic Energy | 2007.63241019 | Eh |
| Virial Ratio | 2.00350311 | |
| Dispersion correction | -0.024392288 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.83910 | -16.75623 | -2.91714 |
| y | -0.58109 | 0.81297 | 0.23188 |
| z | 6.34377 | -5.05631 | 1.28746 |
| μ [Debye] | 8.12620 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66536405 | Eh |
| Final Single Point Energy | -2014.68975633 | |
| CPCM Dielectric | -0.03953837 | Eh |
| Nuclear Repulsion | 3181.01880819 | Eh |
| Dispersion correction | -0.024392288 | Eh |
Report data
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