GENERAL INFO
| Title: | Flucycloxuron_Z_CONF135_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343794 |
| 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 | 1.732033 |
| F2 | C30 | 1.336666 |
| F3 | C31 | 1.333743 |
| O4 | N7 | 1.363016 |
| O4 | C20 | 1.419648 |
| O5 | C27 | 1.214737 |
| O6 | C29 | 1.215390 |
| N7 | C13 | 1.274903 |
| N8 | H50 | 1.015478 |
| N8 | C24 | 1.398655 |
| N8 | C27 | 1.345596 |
| N9 | H51 | 1.012958 |
| N9 | C29 | 1.360265 |
| N9 | C27 | 1.404710 |
| C10 | C13 | 1.486025 |
| C10 | H35 | 1.085724 |
| C10 | C11 | 1.496461 |
| C10 | C12 | 1.504230 |
| C11 | H37 | 1.082380 |
| C11 | C12 | 1.492589 |
| C11 | H36 | 1.082880 |
| C12 | H39 | 1.083069 |
| C12 | H38 | 1.082412 |
| C13 | C14 | 1.476571 |
| C14 | C15 | 1.393351 |
| C14 | C16 | 1.394861 |
| C15 | C17 | 1.385660 |
| C15 | H40 | 1.082356 |
| C16 | C18 | 1.384600 |
| C16 | H41 | 1.082264 |
| C17 | H42 | 1.081597 |
| C17 | C19 | 1.385687 |
| C18 | C19 | 1.386310 |
| C18 | H43 | 1.081743 |
| C20 | H44 | 1.094678 |
| C20 | C21 | 1.501138 |
| C20 | H45 | 1.091977 |
| C21 | C23 | 1.385912 |
| C21 | C22 | 1.393123 |
| C22 | C25 | 1.380371 |
| C22 | H46 | 1.083667 |
| C23 | H47 | 1.083772 |
| C23 | C26 | 1.389347 |
| C24 | C26 | 1.392685 |
| C24 | C25 | 1.398556 |
| C25 | H48 | 1.084274 |
| C26 | H49 | 1.077194 |
| C28 | C31 | 1.388952 |
| C28 | C30 | 1.388248 |
| C28 | C29 | 1.491166 |
| C30 | C32 | 1.378700 |
| C31 | C33 | 1.378198 |
| C32 | H52 | 1.081639 |
| C32 | C34 | 1.386654 |
| C33 | C34 | 1.387295 |
| C33 | H53 | 1.081665 |
| C34 | H54 | 1.081406 |
Solvation input
| CPCM Dielectric | -0.04039234Eh |
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 | -2014.66566513 | Eh |
| Nuclear Repulsion | 3349.56302164 | Eh |
| Electronic Energy | -5364.22868677 | Eh |
| One Electron Energy | -9419.06497740 | Eh |
| Two Electron Energy | 4054.83629063 | Eh |
| Potential Energy | -4022.32887072 | Eh |
| Kinetic Energy | 2007.66320559 | Eh |
| Virial Ratio | 2.00348787 | |
| Dispersion correction | -0.025941565 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.73121 | -25.63537 | -1.90417 |
| y | -22.31951 | 22.33395 | 0.01444 |
| z | 5.41660 | -4.11240 | 1.30420 |
| μ [Debye] | 5.86655 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66566513 | Eh |
| Final Single Point Energy | -2014.69160669 | |
| CPCM Dielectric | -0.04039234 | Eh |
| Nuclear Repulsion | 3349.56302164 | Eh |
| Dispersion correction | -0.025941565 | Eh |
Report data
This HTML file
