GENERAL INFO
| Title: | Flucycloxuron_E_CONF352_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343967 |
| 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 | 1.732854 |
| F2 | C30 | 1.334395 |
| F3 | C31 | 1.336363 |
| O4 | C20 | 1.421903 |
| O4 | N7 | 1.379016 |
| O5 | C27 | 1.214289 |
| O6 | C29 | 1.215043 |
| N7 | C13 | 1.273353 |
| N8 | C27 | 1.346604 |
| N8 | C24 | 1.399160 |
| N8 | H50 | 1.015546 |
| N9 | C27 | 1.404789 |
| N9 | H51 | 1.012300 |
| N9 | C29 | 1.359270 |
| C10 | C12 | 1.506855 |
| C10 | C11 | 1.505657 |
| C10 | H35 | 1.083590 |
| C10 | C13 | 1.475430 |
| C11 | H37 | 1.082207 |
| C11 | C12 | 1.486825 |
| C11 | H36 | 1.082387 |
| C12 | H39 | 1.082783 |
| C12 | H38 | 1.082180 |
| C13 | C14 | 1.484840 |
| C14 | C16 | 1.389692 |
| C14 | C15 | 1.391733 |
| C15 | H40 | 1.083129 |
| C15 | C17 | 1.385620 |
| C16 | C18 | 1.387467 |
| C16 | H41 | 1.082667 |
| C17 | C19 | 1.386342 |
| C17 | H42 | 1.081687 |
| C18 | C19 | 1.385238 |
| C18 | H43 | 1.081652 |
| C20 | H45 | 1.094452 |
| C20 | C21 | 1.500150 |
| C20 | H44 | 1.091089 |
| C21 | C23 | 1.388894 |
| C21 | C22 | 1.392082 |
| C22 | H46 | 1.083772 |
| C22 | C25 | 1.381862 |
| C23 | H47 | 1.083409 |
| C23 | C26 | 1.388075 |
| C24 | C26 | 1.394077 |
| C24 | C25 | 1.397295 |
| C25 | H48 | 1.083888 |
| C26 | H49 | 1.077495 |
| C28 | C30 | 1.387981 |
| C28 | C29 | 1.492131 |
| C28 | C31 | 1.387046 |
| C30 | C32 | 1.378175 |
| C31 | C33 | 1.378790 |
| C32 | C34 | 1.387528 |
| C32 | H52 | 1.081664 |
| C33 | C34 | 1.386716 |
| C33 | H53 | 1.081594 |
| C34 | H54 | 1.081366 |
Solvation input
| CPCM Dielectric | -0.04103889Eh |
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 | -2014.66316094 | Eh |
| Nuclear Repulsion | 3459.56671752 | Eh |
| Electronic Energy | -5474.22987846 | Eh |
| One Electron Energy | -9638.81874058 | Eh |
| Two Electron Energy | 4164.58886212 | Eh |
| Potential Energy | -4022.32331955 | Eh |
| Kinetic Energy | 2007.66015860 | Eh |
| Virial Ratio | 2.00348814 | |
| Dispersion correction | -0.028452860 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.53871 | 31.98576 | 2.44705 |
| y | -4.67655 | 3.63635 | -1.04020 |
| z | 10.91945 | -10.54532 | 0.37412 |
| μ [Debye] | 6.82511 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66316094 | Eh |
| Final Single Point Energy | -2014.6916138 | |
| CPCM Dielectric | -0.04103889 | Eh |
| Nuclear Repulsion | 3459.56671752 | Eh |
| Dispersion correction | -0.028452860 | Eh |
Report data
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