GENERAL INFO
| Title: | Flucycloxuron_Z_CONF306_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343772 |
| 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 | 1.731487 |
| F2 | C30 | 1.336712 |
| F3 | C31 | 1.334296 |
| O4 | N7 | 1.362536 |
| O4 | C20 | 1.416072 |
| O5 | C27 | 1.214171 |
| O6 | C29 | 1.215004 |
| N7 | C13 | 1.275296 |
| N8 | C24 | 1.400034 |
| N8 | C27 | 1.345786 |
| N8 | H50 | 1.015185 |
| N9 | H51 | 1.012348 |
| N9 | C29 | 1.359410 |
| N9 | C27 | 1.405050 |
| C10 | H35 | 1.086510 |
| C10 | C11 | 1.496972 |
| C10 | C12 | 1.501348 |
| C10 | C13 | 1.486876 |
| C11 | H37 | 1.082466 |
| C11 | C12 | 1.493046 |
| C11 | H36 | 1.083050 |
| C12 | H39 | 1.082780 |
| C12 | H38 | 1.082383 |
| C13 | C14 | 1.476378 |
| C14 | C15 | 1.393912 |
| C14 | C16 | 1.395733 |
| C15 | C17 | 1.385844 |
| C15 | H40 | 1.082047 |
| C16 | C18 | 1.383808 |
| C16 | H41 | 1.081748 |
| C17 | C19 | 1.385268 |
| C17 | H42 | 1.081569 |
| C18 | C19 | 1.386541 |
| C18 | H43 | 1.081709 |
| C20 | C21 | 1.502266 |
| C20 | H45 | 1.094460 |
| C20 | H44 | 1.092359 |
| C21 | C23 | 1.389129 |
| C21 | C22 | 1.390342 |
| C22 | C25 | 1.385806 |
| C22 | H46 | 1.083565 |
| C23 | C26 | 1.383987 |
| C23 | H47 | 1.083645 |
| C24 | C26 | 1.394527 |
| C24 | C25 | 1.395283 |
| C25 | H48 | 1.077551 |
| C26 | H49 | 1.083830 |
| C28 | C29 | 1.492095 |
| C28 | C31 | 1.388432 |
| C28 | C30 | 1.387293 |
| C30 | C32 | 1.379068 |
| C31 | C33 | 1.378113 |
| C32 | C34 | 1.386709 |
| C32 | H52 | 1.081536 |
| C33 | C34 | 1.387467 |
| C33 | H53 | 1.081626 |
| C34 | H54 | 1.081376 |
Solvation input
| CPCM Dielectric | -0.04080095Eh |
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 | -2014.66586626 | Eh |
| Nuclear Repulsion | 3279.01653277 | Eh |
| Electronic Energy | -5293.68239902 | Eh |
| One Electron Energy | -9278.13575211 | Eh |
| Two Electron Energy | 3984.45335309 | Eh |
| Potential Energy | -4022.33419932 | Eh |
| Kinetic Energy | 2007.66833306 | Eh |
| Virial Ratio | 2.00348540 | |
| Dispersion correction | -0.024878203 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.90175 | -29.03462 | -2.13286 |
| y | -21.00945 | 21.00057 | -0.00888 |
| z | -9.22782 | 8.65330 | -0.57452 |
| μ [Debye] | 5.61459 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66586626 | Eh |
| Final Single Point Energy | -2014.69074446 | |
| CPCM Dielectric | -0.04080095 | Eh |
| Nuclear Repulsion | 3279.01653277 | Eh |
| Dispersion correction | -0.024878203 | Eh |
Report data
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