GENERAL INFO
| Title: | Flucycloxuron_Z_CONF196_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343777 |
| 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 | 1.731646 |
| F2 | C30 | 1.336198 |
| F3 | C31 | 1.334070 |
| O4 | N7 | 1.361804 |
| O4 | C20 | 1.424735 |
| O5 | C27 | 1.214009 |
| O6 | C29 | 1.215027 |
| N7 | C13 | 1.275322 |
| N8 | C24 | 1.399124 |
| N8 | H50 | 1.015264 |
| N8 | C27 | 1.346551 |
| N9 | C27 | 1.404595 |
| N9 | H51 | 1.012550 |
| N9 | C29 | 1.359484 |
| C10 | H35 | 1.085830 |
| C10 | C12 | 1.496278 |
| C10 | C11 | 1.504733 |
| C10 | C13 | 1.485980 |
| C11 | H36 | 1.082867 |
| C11 | C12 | 1.492642 |
| C11 | H37 | 1.082315 |
| C12 | H39 | 1.082832 |
| C12 | H38 | 1.082365 |
| C13 | C14 | 1.476367 |
| C14 | C16 | 1.394045 |
| C14 | C15 | 1.394433 |
| C15 | C17 | 1.384871 |
| C15 | H40 | 1.082024 |
| C16 | H41 | 1.082426 |
| C16 | C18 | 1.385155 |
| C17 | C19 | 1.385823 |
| C17 | H42 | 1.081711 |
| C18 | C19 | 1.386258 |
| C18 | H43 | 1.081715 |
| C20 | C21 | 1.501110 |
| C20 | H44 | 1.093322 |
| C20 | H45 | 1.090820 |
| C21 | C23 | 1.391192 |
| C21 | C22 | 1.391345 |
| C22 | H46 | 1.083706 |
| C22 | C25 | 1.382736 |
| C23 | C26 | 1.386742 |
| C23 | H47 | 1.082895 |
| C24 | C26 | 1.394846 |
| C24 | C25 | 1.395611 |
| C25 | H48 | 1.083900 |
| C26 | H49 | 1.078018 |
| C28 | C30 | 1.387185 |
| C28 | C29 | 1.491700 |
| C28 | C31 | 1.387939 |
| C30 | C32 | 1.378762 |
| C31 | C33 | 1.378296 |
| C32 | H52 | 1.081591 |
| C32 | C34 | 1.386499 |
| C33 | C34 | 1.387663 |
| C33 | H53 | 1.081611 |
| C34 | H54 | 1.081342 |
Solvation input
| CPCM Dielectric | -0.04038649Eh |
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 | -2014.66542271 | Eh |
| Nuclear Repulsion | 3283.91066275 | Eh |
| Electronic Energy | -5298.57608547 | Eh |
| One Electron Energy | -9287.97912184 | Eh |
| Two Electron Energy | 3989.40303638 | Eh |
| Potential Energy | -4022.32952573 | Eh |
| Kinetic Energy | 2007.66410301 | Eh |
| Virial Ratio | 2.00348730 | |
| Dispersion correction | -0.024896235 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.08091 | -26.57539 | -2.49448 |
| y | -21.27987 | 20.92620 | -0.35367 |
| z | 5.39224 | -4.55737 | 0.83487 |
| μ [Debye] | 6.74631 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66542271 | Eh |
| Final Single Point Energy | -2014.69031895 | |
| CPCM Dielectric | -0.04038649 | Eh |
| Nuclear Repulsion | 3283.91066275 | Eh |
| Dispersion correction | -0.024896235 | Eh |
Report data
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