GENERAL INFO
| Title: | Flucycloxuron_E_CONF78_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343950 |
| 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 | 1.731136 |
| F2 | C30 | 1.336578 |
| F3 | C31 | 1.333878 |
| O4 | N7 | 1.368260 |
| O4 | C20 | 1.416603 |
| O5 | C27 | 1.214687 |
| O6 | C29 | 1.214498 |
| N7 | C13 | 1.272382 |
| N8 | C24 | 1.400431 |
| N8 | H50 | 1.014811 |
| N8 | C27 | 1.346346 |
| N9 | H51 | 1.012707 |
| N9 | C27 | 1.405007 |
| N9 | C29 | 1.360538 |
| C10 | C12 | 1.511401 |
| C10 | C13 | 1.482924 |
| C10 | H35 | 1.084307 |
| C10 | C11 | 1.495552 |
| C11 | C12 | 1.491236 |
| C11 | H37 | 1.082300 |
| C11 | H36 | 1.081380 |
| C12 | H39 | 1.083157 |
| C12 | H38 | 1.082518 |
| C13 | C14 | 1.481206 |
| C14 | C16 | 1.393571 |
| C14 | C15 | 1.394254 |
| C15 | C17 | 1.385049 |
| C15 | H40 | 1.081328 |
| C16 | H41 | 1.082381 |
| C16 | C18 | 1.385593 |
| C17 | C19 | 1.386139 |
| C17 | H42 | 1.081740 |
| C18 | C19 | 1.384979 |
| C18 | H43 | 1.081647 |
| C20 | H44 | 1.095053 |
| C20 | C21 | 1.502655 |
| C20 | H45 | 1.092326 |
| C21 | C22 | 1.390524 |
| C21 | C23 | 1.388854 |
| C22 | C25 | 1.385970 |
| C22 | H46 | 1.083600 |
| C23 | H47 | 1.083625 |
| C23 | C26 | 1.384279 |
| C24 | C25 | 1.395676 |
| C24 | C26 | 1.394152 |
| C25 | H48 | 1.077635 |
| C26 | H49 | 1.083896 |
| C28 | C29 | 1.493464 |
| C28 | C31 | 1.387670 |
| C28 | C30 | 1.387452 |
| C30 | C32 | 1.378742 |
| C31 | C33 | 1.378690 |
| C32 | H52 | 1.081549 |
| C32 | C34 | 1.386816 |
| C33 | C34 | 1.387252 |
| C33 | H53 | 1.081719 |
| C34 | H54 | 1.081407 |
Solvation input
| CPCM Dielectric | -0.04010997Eh |
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 | -2014.66498312 | Eh |
| Nuclear Repulsion | 3312.93889110 | Eh |
| Electronic Energy | -5327.60387422 | Eh |
| One Electron Energy | -9346.04163663 | Eh |
| Two Electron Energy | 4018.43776241 | Eh |
| Potential Energy | -4022.31467504 | Eh |
| Kinetic Energy | 2007.64969192 | Eh |
| Virial Ratio | 2.00349428 | |
| Dispersion correction | -0.025588523 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.66277 | 16.22994 | 2.56717 |
| y | -9.91951 | 9.07319 | -0.84632 |
| z | -11.81428 | 11.96488 | 0.15060 |
| μ [Debye] | 6.88133 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66498312 | Eh |
| Final Single Point Energy | -2014.69057164 | |
| CPCM Dielectric | -0.04010997 | Eh |
| Nuclear Repulsion | 3312.9388911 | Eh |
| Dispersion correction | -0.025588523 | Eh |
Report data
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