GENERAL INFO
| Title: | Flucycloxuron_E_CONF328_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343986 |
| 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 | 1.732034 |
| F2 | C30 | 1.334880 |
| F3 | C31 | 1.336626 |
| O4 | C20 | 1.420179 |
| O4 | N7 | 1.383518 |
| O5 | C27 | 1.214698 |
| O6 | C29 | 1.214987 |
| N7 | C13 | 1.273633 |
| N8 | H50 | 1.015008 |
| N8 | C27 | 1.346450 |
| N8 | C24 | 1.402270 |
| N9 | H51 | 1.012567 |
| N9 | C27 | 1.404275 |
| N9 | C29 | 1.359518 |
| C10 | C11 | 1.512215 |
| C10 | C12 | 1.495913 |
| C10 | C13 | 1.481678 |
| C10 | H35 | 1.083830 |
| C11 | H36 | 1.083253 |
| C11 | H37 | 1.082455 |
| C11 | C12 | 1.489652 |
| C12 | H39 | 1.081460 |
| C12 | H38 | 1.082444 |
| C13 | C14 | 1.481167 |
| C14 | C15 | 1.392602 |
| C14 | C16 | 1.392930 |
| C15 | C17 | 1.385520 |
| C15 | H40 | 1.081537 |
| C16 | C18 | 1.385646 |
| C16 | H41 | 1.082485 |
| C17 | H42 | 1.081644 |
| C17 | C19 | 1.386095 |
| C18 | H43 | 1.081614 |
| C18 | C19 | 1.385498 |
| C20 | H44 | 1.091621 |
| C20 | C21 | 1.501957 |
| C20 | H45 | 1.095414 |
| C21 | C22 | 1.388828 |
| C21 | C23 | 1.391638 |
| C22 | H46 | 1.083435 |
| C22 | C25 | 1.385410 |
| C23 | H47 | 1.083883 |
| C23 | C26 | 1.384562 |
| C24 | C26 | 1.393857 |
| C24 | C25 | 1.392367 |
| C25 | H48 | 1.083851 |
| C26 | H49 | 1.079234 |
| C28 | C31 | 1.386734 |
| C28 | C30 | 1.387904 |
| C28 | C29 | 1.491545 |
| C30 | C32 | 1.378103 |
| C31 | C33 | 1.378911 |
| C32 | H52 | 1.081607 |
| C32 | C34 | 1.387687 |
| C33 | C34 | 1.386834 |
| C33 | H53 | 1.081727 |
| C34 | H54 | 1.081390 |
Solvation input
| CPCM Dielectric | -0.04002377Eh |
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 | -2014.66058346 | Eh |
| Nuclear Repulsion | 3518.09221073 | Eh |
| Electronic Energy | -5532.75279419 | Eh |
| One Electron Energy | -9756.34903208 | Eh |
| Two Electron Energy | 4223.59623789 | Eh |
| Potential Energy | -4022.32543542 | Eh |
| Kinetic Energy | 2007.66485196 | Eh |
| Virial Ratio | 2.00348451 | |
| Dispersion correction | -0.030155476 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.53480 | 27.27598 | 2.74117 |
| y | -4.03470 | 2.99738 | -1.03733 |
| z | 15.95560 | -15.02441 | 0.93119 |
| μ [Debye] | 7.81668 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66058346 | Eh |
| Final Single Point Energy | -2014.69073893 | |
| CPCM Dielectric | -0.04002377 | Eh |
| Nuclear Repulsion | 3518.09221073 | Eh |
| Dispersion correction | -0.030155476 | Eh |
Report data
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