GENERAL INFO
| Title: | Flucycloxuron_Z_CONF108_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343808 |
| 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 | 1.732079 |
| F2 | C30 | 1.334121 |
| F3 | C31 | 1.336461 |
| O4 | N7 | 1.362963 |
| O4 | C20 | 1.417484 |
| O5 | C27 | 1.214593 |
| O6 | C29 | 1.215543 |
| N7 | C13 | 1.275101 |
| N8 | H50 | 1.015971 |
| N8 | C24 | 1.398131 |
| N8 | C27 | 1.345281 |
| N9 | C29 | 1.359615 |
| N9 | H51 | 1.012540 |
| N9 | C27 | 1.406055 |
| C10 | C12 | 1.496610 |
| C10 | C13 | 1.486642 |
| C10 | H35 | 1.085957 |
| C10 | C11 | 1.503310 |
| C11 | C12 | 1.493276 |
| C11 | H36 | 1.083158 |
| C11 | H37 | 1.082442 |
| C12 | H39 | 1.082942 |
| C12 | H38 | 1.082399 |
| C13 | C14 | 1.476306 |
| C14 | C16 | 1.395195 |
| C14 | C15 | 1.393680 |
| C15 | C17 | 1.385675 |
| C15 | H40 | 1.082283 |
| C16 | C18 | 1.384168 |
| C16 | H41 | 1.082079 |
| C17 | H42 | 1.081683 |
| C17 | C19 | 1.385824 |
| C18 | C19 | 1.386550 |
| C18 | H43 | 1.081730 |
| C20 | H45 | 1.094479 |
| C20 | C21 | 1.501561 |
| C20 | H44 | 1.092353 |
| C21 | C22 | 1.393065 |
| C21 | C23 | 1.386440 |
| C22 | H46 | 1.083464 |
| C22 | C25 | 1.380181 |
| C23 | C26 | 1.389548 |
| C23 | H47 | 1.083796 |
| C24 | C25 | 1.398373 |
| C24 | C26 | 1.392401 |
| C25 | H48 | 1.084061 |
| C26 | H49 | 1.077458 |
| C28 | C29 | 1.490951 |
| C28 | C31 | 1.387458 |
| C28 | C30 | 1.388880 |
| C30 | C32 | 1.378088 |
| C31 | C33 | 1.378860 |
| C32 | C34 | 1.387536 |
| C32 | H52 | 1.081584 |
| C33 | C34 | 1.386514 |
| C33 | H53 | 1.081660 |
| C34 | H54 | 1.081413 |
Solvation input
| CPCM Dielectric | -0.04035036Eh |
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 | -2014.66628268 | Eh |
| Nuclear Repulsion | 3315.95174963 | Eh |
| Electronic Energy | -5330.61803230 | Eh |
| One Electron Energy | -9351.81283921 | Eh |
| Two Electron Energy | 4021.19480690 | Eh |
| Potential Energy | -4022.32918295 | Eh |
| Kinetic Energy | 2007.66290027 | Eh |
| Virial Ratio | 2.00348833 | |
| Dispersion correction | -0.025536179 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.34841 | -25.30491 | -1.95650 |
| y | -18.26940 | 18.62786 | 0.35846 |
| z | -12.56477 | 11.22106 | -1.34371 |
| μ [Debye] | 6.10134 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66628268 | Eh |
| Final Single Point Energy | -2014.69181886 | |
| CPCM Dielectric | -0.04035036 | Eh |
| Nuclear Repulsion | 3315.95174963 | Eh |
| Dispersion correction | -0.025536179 | Eh |
Report data
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