GENERAL INFO
| Title: | Flucycloxuron_E_CONF231_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344031 |
| 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 | 1.731849 |
| F2 | C30 | 1.334625 |
| F3 | C31 | 1.336166 |
| O4 | N7 | 1.369267 |
| O4 | C20 | 1.419135 |
| O5 | C27 | 1.214362 |
| O6 | C29 | 1.214896 |
| N7 | C13 | 1.271748 |
| N8 | C24 | 1.398775 |
| N8 | H50 | 1.015443 |
| N8 | C27 | 1.345882 |
| N9 | C29 | 1.359048 |
| N9 | C27 | 1.405706 |
| N9 | H51 | 1.012744 |
| C10 | H35 | 1.083633 |
| C10 | C12 | 1.496910 |
| C10 | C11 | 1.511688 |
| C10 | C13 | 1.481792 |
| C11 | H37 | 1.082439 |
| C11 | C12 | 1.489524 |
| C11 | H36 | 1.082921 |
| C12 | H39 | 1.081578 |
| C12 | H38 | 1.082179 |
| C13 | C14 | 1.481804 |
| C14 | C16 | 1.391289 |
| C14 | C15 | 1.393521 |
| C15 | H40 | 1.082262 |
| C15 | C17 | 1.384500 |
| C16 | C18 | 1.386788 |
| C16 | H41 | 1.082834 |
| C17 | C19 | 1.386696 |
| C17 | H42 | 1.081753 |
| C18 | C19 | 1.385082 |
| C18 | H43 | 1.081607 |
| C20 | C21 | 1.500133 |
| C20 | H45 | 1.091428 |
| C20 | H44 | 1.094096 |
| C21 | C22 | 1.390459 |
| C21 | C23 | 1.389736 |
| C22 | C25 | 1.385612 |
| C22 | H46 | 1.084094 |
| C23 | H47 | 1.083488 |
| C23 | C26 | 1.383878 |
| C24 | C26 | 1.395846 |
| C24 | C25 | 1.395811 |
| C25 | H48 | 1.077288 |
| C26 | H49 | 1.084260 |
| C28 | C29 | 1.492618 |
| C28 | C31 | 1.386290 |
| C28 | C30 | 1.387146 |
| C30 | C32 | 1.378424 |
| C31 | C33 | 1.378900 |
| C32 | H52 | 1.081589 |
| C32 | C34 | 1.387578 |
| C33 | H53 | 1.081603 |
| C33 | C34 | 1.386848 |
| C34 | H54 | 1.081392 |
Solvation input
| CPCM Dielectric | -0.03987865Eh |
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 | -2014.66540640 | Eh |
| Nuclear Repulsion | 3311.54086957 | Eh |
| Electronic Energy | -5326.20627597 | Eh |
| One Electron Energy | -9343.00956257 | Eh |
| Two Electron Energy | 4016.80328660 | Eh |
| Potential Energy | -4022.33336965 | Eh |
| Kinetic Energy | 2007.66796325 | Eh |
| Virial Ratio | 2.00348536 | |
| Dispersion correction | -0.025521263 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.24378 | 26.64035 | 2.39657 |
| y | 10.57742 | -10.47523 | 0.10218 |
| z | -16.08760 | 15.01391 | -1.07369 |
| μ [Debye] | 6.68004 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.6654064 | Eh |
| Final Single Point Energy | -2014.69092766 | |
| CPCM Dielectric | -0.03987865 | Eh |
| Nuclear Repulsion | 3311.54086957 | Eh |
| Dispersion correction | -0.025521263 | Eh |
Report data
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