GENERAL INFO
| Title: | Flucycloxuron_E_CONF152_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344049 |
| 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 | 1.731435 |
| F2 | C30 | 1.336108 |
| F3 | C31 | 1.334608 |
| O4 | C20 | 1.418118 |
| O4 | N7 | 1.369320 |
| O5 | C27 | 1.214169 |
| O6 | C29 | 1.215338 |
| N7 | C13 | 1.271989 |
| N8 | C24 | 1.399037 |
| N8 | C27 | 1.345245 |
| N8 | H50 | 1.015717 |
| N9 | C27 | 1.406844 |
| N9 | H51 | 1.012749 |
| N9 | C29 | 1.358198 |
| C10 | C12 | 1.495321 |
| C10 | H35 | 1.084015 |
| C10 | C11 | 1.512105 |
| C10 | C13 | 1.483109 |
| C11 | H36 | 1.083200 |
| C11 | C12 | 1.490535 |
| C11 | H37 | 1.082393 |
| C12 | H38 | 1.082214 |
| C12 | H39 | 1.081467 |
| C13 | C14 | 1.480699 |
| C14 | C15 | 1.394225 |
| C14 | C16 | 1.393434 |
| C15 | C17 | 1.384803 |
| C15 | H40 | 1.081387 |
| C16 | H41 | 1.082598 |
| C16 | C18 | 1.385994 |
| C17 | H42 | 1.081621 |
| C17 | C19 | 1.386208 |
| C18 | H43 | 1.081681 |
| C18 | C19 | 1.385554 |
| C20 | H45 | 1.094994 |
| C20 | C21 | 1.501837 |
| C20 | H44 | 1.092233 |
| C21 | C23 | 1.393209 |
| C21 | C22 | 1.386314 |
| C22 | C25 | 1.389462 |
| C22 | H46 | 1.083750 |
| C23 | H47 | 1.083547 |
| C23 | C26 | 1.380180 |
| C24 | C25 | 1.392386 |
| C24 | C26 | 1.398464 |
| C25 | H48 | 1.077481 |
| C26 | H49 | 1.084096 |
| C28 | C30 | 1.386194 |
| C28 | C29 | 1.492569 |
| C28 | C31 | 1.387557 |
| C30 | C32 | 1.379266 |
| C31 | C33 | 1.377985 |
| C32 | C34 | 1.386540 |
| C32 | H52 | 1.081548 |
| C33 | H53 | 1.081537 |
| C33 | C34 | 1.387500 |
| C34 | H54 | 1.081345 |
Solvation input
| CPCM Dielectric | -0.03983543Eh |
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 | -2014.66442301 | Eh |
| Nuclear Repulsion | 3327.77709863 | Eh |
| Electronic Energy | -5342.44152164 | Eh |
| One Electron Energy | -9375.51725291 | Eh |
| Two Electron Energy | 4033.07573127 | Eh |
| Potential Energy | -4022.32937561 | Eh |
| Kinetic Energy | 2007.66495260 | Eh |
| Virial Ratio | 2.00348637 | |
| Dispersion correction | -0.025767380 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.13480 | 18.60017 | 2.46538 |
| y | -1.09744 | 0.10711 | -0.99033 |
| z | 12.11521 | -11.58176 | 0.53345 |
| μ [Debye] | 6.88796 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66442301 | Eh |
| Final Single Point Energy | -2014.69019039 | |
| CPCM Dielectric | -0.03983543 | Eh |
| Nuclear Repulsion | 3327.77709863 | Eh |
| Dispersion correction | -0.025767380 | Eh |
Report data
This HTML file
