GENERAL INFO
| Title: | Flucycloxuron_E_CONF336_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343981 |
| 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 | 1.731812 |
| F2 | C30 | 1.336224 |
| F3 | C31 | 1.334046 |
| O4 | C20 | 1.417143 |
| O4 | N7 | 1.381254 |
| O5 | C27 | 1.214451 |
| O6 | C29 | 1.214797 |
| N7 | C13 | 1.272940 |
| N8 | C24 | 1.400717 |
| N8 | H50 | 1.015000 |
| N8 | C27 | 1.346805 |
| N9 | C29 | 1.359331 |
| N9 | H51 | 1.012408 |
| N9 | C27 | 1.405549 |
| C10 | C11 | 1.513217 |
| C10 | C12 | 1.497690 |
| C10 | C13 | 1.481670 |
| C10 | H35 | 1.083523 |
| C11 | H36 | 1.083283 |
| C11 | H37 | 1.082433 |
| C11 | C12 | 1.489068 |
| C12 | H39 | 1.081850 |
| C12 | H38 | 1.082251 |
| C13 | C14 | 1.480944 |
| C14 | C15 | 1.392691 |
| C14 | C16 | 1.392171 |
| C15 | C17 | 1.386087 |
| C15 | H40 | 1.082838 |
| C16 | C18 | 1.385445 |
| C16 | H41 | 1.081759 |
| C17 | C19 | 1.385714 |
| C17 | H42 | 1.081673 |
| C18 | C19 | 1.386200 |
| C18 | H43 | 1.081702 |
| C20 | C21 | 1.503390 |
| C20 | H45 | 1.095348 |
| C20 | H44 | 1.092130 |
| C21 | C22 | 1.388921 |
| C21 | C23 | 1.391234 |
| C22 | C25 | 1.385147 |
| C22 | H46 | 1.083659 |
| C23 | C26 | 1.385054 |
| C23 | H47 | 1.083764 |
| C24 | C25 | 1.394623 |
| C24 | C26 | 1.395795 |
| C25 | H48 | 1.084116 |
| C26 | H49 | 1.078006 |
| C28 | C29 | 1.493785 |
| C28 | C31 | 1.388217 |
| C28 | C30 | 1.387391 |
| C30 | C32 | 1.379189 |
| C31 | C33 | 1.378070 |
| C32 | C34 | 1.386402 |
| C32 | H52 | 1.081672 |
| C33 | H53 | 1.081715 |
| C33 | C34 | 1.387226 |
| C34 | H54 | 1.081334 |
Solvation input
| CPCM Dielectric | -0.03961438Eh |
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 | -2014.66209695 | Eh |
| Nuclear Repulsion | 3451.31884257 | Eh |
| Electronic Energy | -5465.98093952 | Eh |
| One Electron Energy | -9622.72820308 | Eh |
| Two Electron Energy | 4156.74726356 | Eh |
| Potential Energy | -4022.30714458 | Eh |
| Kinetic Energy | 2007.64504763 | Eh |
| Virial Ratio | 2.00349516 | |
| Dispersion correction | -0.028433219 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.89983 | 28.51172 | 2.61188 |
| y | -6.12709 | 5.10828 | -1.01881 |
| z | 13.99439 | -13.14798 | 0.84640 |
| μ [Debye] | 7.44374 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66209695 | Eh |
| Final Single Point Energy | -2014.69053017 | |
| CPCM Dielectric | -0.03961438 | Eh |
| Nuclear Repulsion | 3451.31884257 | Eh |
| Dispersion correction | -0.028433219 | Eh |
Report data
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