GENERAL INFO
| Title: | Flucycloxuron_E_CONF354_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343965 |
| 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 | 1.732738 |
| F2 | C30 | 1.333521 |
| F3 | C31 | 1.336070 |
| O4 | C20 | 1.421942 |
| O4 | N7 | 1.378957 |
| O5 | C27 | 1.214325 |
| O6 | C29 | 1.216216 |
| N7 | C13 | 1.273276 |
| N8 | C24 | 1.398340 |
| N8 | H50 | 1.016130 |
| N8 | C27 | 1.346158 |
| N9 | C29 | 1.360804 |
| N9 | H51 | 1.013113 |
| N9 | C27 | 1.405570 |
| C10 | C13 | 1.475188 |
| C10 | H35 | 1.083516 |
| C10 | C11 | 1.506295 |
| C10 | C12 | 1.505816 |
| C11 | H36 | 1.082729 |
| C11 | C12 | 1.486768 |
| C11 | H37 | 1.082042 |
| C12 | H38 | 1.082158 |
| C12 | H39 | 1.082422 |
| C13 | C14 | 1.484506 |
| C14 | C16 | 1.391810 |
| C14 | C15 | 1.389560 |
| C15 | H40 | 1.082552 |
| C15 | C17 | 1.387087 |
| C16 | H41 | 1.083157 |
| C16 | C18 | 1.385783 |
| C17 | C19 | 1.385287 |
| C17 | H42 | 1.081509 |
| C18 | C19 | 1.386014 |
| C18 | H43 | 1.081587 |
| C20 | C21 | 1.500383 |
| C20 | H45 | 1.091431 |
| C20 | H44 | 1.094608 |
| C21 | C23 | 1.389865 |
| C21 | C22 | 1.391820 |
| C22 | C25 | 1.381483 |
| C22 | H46 | 1.083832 |
| C23 | H47 | 1.083291 |
| C23 | C26 | 1.388539 |
| C24 | C25 | 1.397386 |
| C24 | C26 | 1.394245 |
| C25 | H48 | 1.083864 |
| C26 | H49 | 1.077889 |
| C28 | C29 | 1.490680 |
| C28 | C30 | 1.390385 |
| C28 | C31 | 1.388764 |
| C30 | C32 | 1.378188 |
| C31 | C33 | 1.379026 |
| C32 | H52 | 1.081403 |
| C32 | C34 | 1.387123 |
| C33 | C34 | 1.386146 |
| C33 | H53 | 1.081566 |
| C34 | H54 | 1.081309 |
Solvation input
| CPCM Dielectric | -0.04102198Eh |
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 | -2014.66298442 | Eh |
| Nuclear Repulsion | 3464.08614446 | Eh |
| Electronic Energy | -5478.74912887 | Eh |
| One Electron Energy | -9647.89147134 | Eh |
| Two Electron Energy | 4169.14234247 | Eh |
| Potential Energy | -4022.31579261 | Eh |
| Kinetic Energy | 2007.65280819 | Eh |
| Virial Ratio | 2.00349173 | |
| Dispersion correction | -0.028603605 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.11625 | 31.67234 | 2.55609 |
| y | 4.81025 | -5.39767 | -0.58742 |
| z | -13.79729 | 13.11083 | -0.68646 |
| μ [Debye] | 6.89099 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66298442 | Eh |
| Final Single Point Energy | -2014.69158802 | |
| CPCM Dielectric | -0.04102198 | Eh |
| Nuclear Repulsion | 3464.08614446 | Eh |
| Dispersion correction | -0.028603605 | Eh |
Report data
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