GENERAL INFO
| Title: | Flucycloxuron_Z_CONF202_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343776 |
| 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 | 1.731951 |
| F2 | C30 | 1.335671 |
| F3 | C31 | 1.333819 |
| O4 | N7 | 1.361164 |
| O4 | C20 | 1.424898 |
| O5 | C27 | 1.214250 |
| O6 | C29 | 1.214993 |
| N7 | C13 | 1.275554 |
| N8 | C24 | 1.399709 |
| N8 | H50 | 1.015206 |
| N8 | C27 | 1.346356 |
| N9 | C27 | 1.404254 |
| N9 | H51 | 1.012215 |
| N9 | C29 | 1.359597 |
| C10 | C12 | 1.503580 |
| C10 | H35 | 1.085605 |
| C10 | C11 | 1.496502 |
| C10 | C13 | 1.486485 |
| C11 | H36 | 1.082608 |
| C11 | C12 | 1.492291 |
| C11 | H37 | 1.082349 |
| C12 | H39 | 1.082709 |
| C12 | H38 | 1.082074 |
| C13 | C14 | 1.476492 |
| C14 | C16 | 1.394023 |
| C14 | C15 | 1.394669 |
| C15 | H40 | 1.081785 |
| C15 | C17 | 1.384979 |
| C16 | H41 | 1.082173 |
| C16 | C18 | 1.385099 |
| C17 | H42 | 1.081729 |
| C17 | C19 | 1.386079 |
| C18 | H43 | 1.081480 |
| C18 | C19 | 1.385885 |
| C20 | C21 | 1.500356 |
| C20 | H45 | 1.093269 |
| C20 | H44 | 1.090693 |
| C21 | C23 | 1.390227 |
| C21 | C22 | 1.391189 |
| C22 | H46 | 1.083370 |
| C22 | C25 | 1.382789 |
| C23 | C26 | 1.386910 |
| C23 | H47 | 1.082606 |
| C24 | C26 | 1.394000 |
| C24 | C25 | 1.395143 |
| C25 | H48 | 1.083651 |
| C26 | H49 | 1.077728 |
| C28 | C30 | 1.386979 |
| C28 | C29 | 1.491631 |
| C28 | C31 | 1.387652 |
| C30 | C32 | 1.378625 |
| C31 | C33 | 1.378297 |
| C32 | H52 | 1.081459 |
| C32 | C34 | 1.386512 |
| C33 | C34 | 1.387452 |
| C33 | H53 | 1.081534 |
| C34 | H54 | 1.081270 |
Solvation input
| CPCM Dielectric | -0.04071924Eh |
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 | -2014.66582632 | Eh |
| Nuclear Repulsion | 3287.83874400 | Eh |
| Electronic Energy | -5302.50457032 | Eh |
| One Electron Energy | -9295.87869721 | Eh |
| Two Electron Energy | 3993.37412689 | Eh |
| Potential Energy | -4022.34347810 | Eh |
| Kinetic Energy | 2007.67765178 | Eh |
| Virial Ratio | 2.00348073 | |
| Dispersion correction | -0.024883134 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.69255 | -27.09513 | -2.40258 |
| y | -21.81464 | 21.44407 | -0.37057 |
| z | -4.11808 | 3.20268 | -0.91541 |
| μ [Debye] | 6.60265 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66582632 | Eh |
| Final Single Point Energy | -2014.69070945 | |
| CPCM Dielectric | -0.04071924 | Eh |
| Nuclear Repulsion | 3287.838744 | Eh |
| Dispersion correction | -0.024883134 | Eh |
Report data
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