GENERAL INFO
| Title: | Flucycloxuron_E_CONF350_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343969 |
| 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 | 1.732434 |
| F2 | C30 | 1.333765 |
| F3 | C31 | 1.336133 |
| O4 | C20 | 1.422307 |
| O4 | N7 | 1.376697 |
| O5 | C27 | 1.214352 |
| O6 | C29 | 1.215563 |
| N7 | C13 | 1.273010 |
| N8 | C24 | 1.398292 |
| N8 | C27 | 1.346378 |
| N8 | H50 | 1.015575 |
| N9 | C27 | 1.405432 |
| N9 | H51 | 1.013226 |
| N9 | C29 | 1.359905 |
| C10 | C12 | 1.506496 |
| C10 | C11 | 1.504724 |
| C10 | H35 | 1.083580 |
| C10 | C13 | 1.476028 |
| C11 | H37 | 1.082324 |
| C11 | C12 | 1.487064 |
| C11 | H36 | 1.082460 |
| C12 | H39 | 1.083118 |
| C12 | H38 | 1.082300 |
| C13 | C14 | 1.483928 |
| C14 | C16 | 1.392014 |
| C14 | C15 | 1.389561 |
| C15 | C17 | 1.387332 |
| C15 | H40 | 1.082722 |
| C16 | C18 | 1.385539 |
| C16 | H41 | 1.083123 |
| C17 | C19 | 1.385073 |
| C17 | H42 | 1.081645 |
| C18 | C19 | 1.386517 |
| C18 | H43 | 1.081819 |
| C20 | H44 | 1.091172 |
| C20 | C21 | 1.500183 |
| C20 | H45 | 1.094396 |
| C21 | C22 | 1.391954 |
| C21 | C23 | 1.389188 |
| C22 | C25 | 1.382570 |
| C22 | H46 | 1.083325 |
| C23 | C26 | 1.387635 |
| C23 | H47 | 1.084035 |
| C24 | C25 | 1.397314 |
| C24 | C26 | 1.394986 |
| C25 | H48 | 1.084244 |
| C26 | H49 | 1.077427 |
| C28 | C31 | 1.387940 |
| C28 | C30 | 1.389271 |
| C28 | C29 | 1.491391 |
| C30 | C32 | 1.377987 |
| C31 | C33 | 1.378728 |
| C32 | H52 | 1.081669 |
| C32 | C34 | 1.387388 |
| C33 | C34 | 1.386465 |
| C33 | H53 | 1.081727 |
| C34 | H54 | 1.081423 |
Solvation input
| CPCM Dielectric | -0.04082295Eh |
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 | -2014.66380231 | Eh |
| Nuclear Repulsion | 3424.80274225 | Eh |
| Electronic Energy | -5439.46654456 | Eh |
| One Electron Energy | -9569.30358316 | Eh |
| Two Electron Energy | 4129.83703860 | Eh |
| Potential Energy | -4022.32134397 | Eh |
| Kinetic Energy | 2007.65754166 | Eh |
| Virial Ratio | 2.00348977 | |
| Dispersion correction | -0.027708997 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.92095 | 28.42343 | 2.50248 |
| y | -5.72825 | 4.36405 | -1.36419 |
| z | 12.44789 | -11.56741 | 0.88048 |
| μ [Debye] | 7.58233 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66380231 | Eh |
| Final Single Point Energy | -2014.69151131 | |
| CPCM Dielectric | -0.04082295 | Eh |
| Nuclear Repulsion | 3424.80274225 | Eh |
| Dispersion correction | -0.027708997 | Eh |
Report data
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