GENERAL INFO
| Title: | Flucycloxuron_E_CONF339_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343978 |
| 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 | 1.732651 |
| F2 | C30 | 1.334255 |
| F3 | C31 | 1.336173 |
| O4 | C20 | 1.422353 |
| O4 | N7 | 1.374503 |
| O5 | C27 | 1.214145 |
| O6 | C29 | 1.215139 |
| N7 | C13 | 1.272697 |
| N8 | C24 | 1.399535 |
| N8 | C27 | 1.346739 |
| N8 | H50 | 1.015527 |
| N9 | H51 | 1.012193 |
| N9 | C27 | 1.405089 |
| N9 | C29 | 1.359230 |
| C10 | C12 | 1.506510 |
| C10 | C11 | 1.505391 |
| C10 | H35 | 1.083606 |
| C10 | C13 | 1.476294 |
| C11 | H37 | 1.082274 |
| C11 | C12 | 1.487203 |
| C11 | H36 | 1.082331 |
| C12 | H39 | 1.083002 |
| C12 | H38 | 1.082206 |
| C13 | C14 | 1.484392 |
| C14 | C16 | 1.389868 |
| C14 | C15 | 1.391780 |
| C15 | H40 | 1.082903 |
| C15 | C17 | 1.385630 |
| C16 | C18 | 1.387354 |
| C16 | H41 | 1.082620 |
| C17 | C19 | 1.386378 |
| C17 | H42 | 1.081664 |
| C18 | C19 | 1.384894 |
| C18 | H43 | 1.081617 |
| C20 | H45 | 1.094152 |
| C20 | C21 | 1.499971 |
| C20 | H44 | 1.091045 |
| C21 | C22 | 1.388895 |
| C21 | C23 | 1.392269 |
| C22 | H46 | 1.083336 |
| C22 | C25 | 1.387993 |
| C23 | H47 | 1.083798 |
| C23 | C26 | 1.381811 |
| C24 | C25 | 1.393821 |
| C24 | C26 | 1.396857 |
| C25 | H48 | 1.077778 |
| C26 | H49 | 1.083861 |
| C28 | C31 | 1.387257 |
| C28 | C30 | 1.388587 |
| C28 | C29 | 1.492357 |
| C30 | C32 | 1.378010 |
| C31 | C33 | 1.378833 |
| C32 | C34 | 1.387442 |
| C32 | H52 | 1.081641 |
| C33 | C34 | 1.386529 |
| C33 | H53 | 1.081576 |
| C34 | H54 | 1.081345 |
Solvation input
| CPCM Dielectric | -0.04136282Eh |
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 | -2014.66437579 | Eh |
| Nuclear Repulsion | 3400.91947366 | Eh |
| Electronic Energy | -5415.58384945 | Eh |
| One Electron Energy | -9521.67095826 | Eh |
| Two Electron Energy | 4106.08710881 | Eh |
| Potential Energy | -4022.32758236 | Eh |
| Kinetic Energy | 2007.66320657 | Eh |
| Virial Ratio | 2.00348722 | |
| Dispersion correction | -0.026974367 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.89268 | 30.27165 | 2.37897 |
| y | -4.29907 | 3.26784 | -1.03123 |
| z | 11.14376 | -10.76794 | 0.37582 |
| μ [Debye] | 6.65941 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66437579 | Eh |
| Final Single Point Energy | -2014.69135015 | |
| CPCM Dielectric | -0.04136282 | Eh |
| Nuclear Repulsion | 3400.91947366 | Eh |
| Dispersion correction | -0.026974367 | Eh |
Report data
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