GENERAL INFO
| Title: | Flucycloxuron_E_CONF315_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343992 |
| 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 | 1.732193 |
| F2 | C30 | 1.332879 |
| F3 | C31 | 1.336448 |
| O4 | C20 | 1.413402 |
| O4 | N7 | 1.372651 |
| O5 | C27 | 1.214530 |
| O6 | C29 | 1.214882 |
| N7 | C13 | 1.271964 |
| N8 | H50 | 1.014905 |
| N8 | C24 | 1.400019 |
| N8 | C27 | 1.345977 |
| N9 | H51 | 1.012185 |
| N9 | C27 | 1.404951 |
| N9 | C29 | 1.361382 |
| C10 | C11 | 1.506050 |
| C10 | C12 | 1.505281 |
| C10 | C13 | 1.475253 |
| C10 | H35 | 1.083621 |
| C11 | H36 | 1.082820 |
| C11 | H37 | 1.082184 |
| C11 | C12 | 1.487903 |
| C12 | H38 | 1.082247 |
| C12 | H39 | 1.082623 |
| C13 | C14 | 1.484400 |
| C14 | C16 | 1.390655 |
| C14 | C15 | 1.390707 |
| C15 | H40 | 1.082795 |
| C15 | C17 | 1.386297 |
| C16 | C18 | 1.386235 |
| C16 | H41 | 1.082738 |
| C17 | H42 | 1.081685 |
| C17 | C19 | 1.385819 |
| C18 | H43 | 1.081645 |
| C18 | C19 | 1.385511 |
| C20 | C21 | 1.503327 |
| C20 | H45 | 1.092732 |
| C20 | H44 | 1.095252 |
| C21 | C23 | 1.389563 |
| C21 | C22 | 1.389846 |
| C22 | H46 | 1.083687 |
| C22 | C25 | 1.382724 |
| C23 | C26 | 1.387541 |
| C23 | H47 | 1.083480 |
| C24 | C26 | 1.395355 |
| C24 | C25 | 1.395691 |
| C25 | H48 | 1.084002 |
| C26 | H49 | 1.077436 |
| C28 | C29 | 1.493083 |
| C28 | C30 | 1.390017 |
| C28 | C31 | 1.388665 |
| C30 | C32 | 1.378165 |
| C31 | C33 | 1.379166 |
| C32 | H52 | 1.081602 |
| C32 | C34 | 1.386796 |
| C33 | H53 | 1.081597 |
| C33 | C34 | 1.386321 |
| C34 | H54 | 1.081327 |
Solvation input
| CPCM Dielectric | -0.04227911Eh |
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 | -2014.66576565 | Eh |
| Nuclear Repulsion | 3283.37892353 | Eh |
| Electronic Energy | -5298.04468918 | Eh |
| One Electron Energy | -9286.86339375 | Eh |
| Two Electron Energy | 3988.81870457 | Eh |
| Potential Energy | -4022.31676293 | Eh |
| Kinetic Energy | 2007.65099729 | Eh |
| Virial Ratio | 2.00349402 | |
| Dispersion correction | -0.025461379 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.72706 | 21.24143 | 2.51437 |
| y | -1.47666 | 1.12095 | -0.35571 |
| z | -16.95997 | 16.16335 | -0.79662 |
| μ [Debye] | 6.76481 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66576565 | Eh |
| Final Single Point Energy | -2014.69122703 | |
| CPCM Dielectric | -0.04227911 | Eh |
| Nuclear Repulsion | 3283.37892353 | Eh |
| Dispersion correction | -0.025461379 | Eh |
Report data
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