GENERAL INFO
| Title: | Flucycloxuron_E_CONF121_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344056 |
| 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 | 1.731097 |
| F2 | C30 | 1.334651 |
| F3 | C31 | 1.336635 |
| O4 | C20 | 1.414678 |
| O4 | N7 | 1.372291 |
| O5 | C27 | 1.214359 |
| O6 | C29 | 1.214550 |
| N7 | C13 | 1.272486 |
| N8 | C24 | 1.399443 |
| N8 | C27 | 1.345298 |
| N8 | H50 | 1.015467 |
| N9 | H51 | 1.012459 |
| N9 | C29 | 1.359382 |
| N9 | C27 | 1.406218 |
| C10 | H35 | 1.084229 |
| C10 | C11 | 1.511777 |
| C10 | C12 | 1.494966 |
| C10 | C13 | 1.482217 |
| C11 | H36 | 1.083200 |
| C11 | H37 | 1.082334 |
| C11 | C12 | 1.490687 |
| C12 | H38 | 1.082520 |
| C12 | H39 | 1.081580 |
| C13 | C14 | 1.480966 |
| C14 | C15 | 1.393755 |
| C14 | C16 | 1.393620 |
| C15 | C17 | 1.385283 |
| C15 | H40 | 1.081365 |
| C16 | H41 | 1.082479 |
| C16 | C18 | 1.385296 |
| C17 | H42 | 1.081707 |
| C17 | C19 | 1.386203 |
| C18 | C19 | 1.385314 |
| C18 | H43 | 1.081640 |
| C20 | C21 | 1.502961 |
| C20 | H45 | 1.094553 |
| C20 | H44 | 1.092380 |
| C21 | C23 | 1.386470 |
| C21 | C22 | 1.393489 |
| C22 | H46 | 1.083382 |
| C22 | C25 | 1.380261 |
| C23 | C26 | 1.389459 |
| C23 | H47 | 1.083800 |
| C24 | C25 | 1.398263 |
| C24 | C26 | 1.392836 |
| C25 | H48 | 1.084182 |
| C26 | H49 | 1.077370 |
| C28 | C29 | 1.493160 |
| C28 | C30 | 1.387476 |
| C28 | C31 | 1.387243 |
| C30 | C32 | 1.378537 |
| C31 | C33 | 1.378779 |
| C32 | H52 | 1.081680 |
| C32 | C34 | 1.387525 |
| C33 | H53 | 1.081707 |
| C33 | C34 | 1.386941 |
| C34 | H54 | 1.081430 |
Solvation input
| CPCM Dielectric | -0.03966723Eh |
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 | -2014.66505251 | Eh |
| Nuclear Repulsion | 3335.70977808 | Eh |
| Electronic Energy | -5350.37483059 | Eh |
| One Electron Energy | -9391.27663647 | Eh |
| Two Electron Energy | 4040.90180587 | Eh |
| Potential Energy | -4022.31999090 | Eh |
| Kinetic Energy | 2007.65493839 | Eh |
| Virial Ratio | 2.00349169 | |
| Dispersion correction | -0.025838345 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.95395 | 25.34514 | 2.39119 |
| y | -1.43586 | 0.71819 | -0.71767 |
| z | 14.39906 | -13.95136 | 0.44770 |
| μ [Debye] | 6.44700 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66505251 | Eh |
| Final Single Point Energy | -2014.69089086 | |
| CPCM Dielectric | -0.03966723 | Eh |
| Nuclear Repulsion | 3335.70977808 | Eh |
| Dispersion correction | -0.025838345 | Eh |
Report data
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