GENERAL INFO
| Title: | Flucycloxuron_E_CONF263_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344013 |
| 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 | 1.732693 |
| F2 | C30 | 1.333679 |
| F3 | C31 | 1.336128 |
| O4 | C20 | 1.420978 |
| O4 | N7 | 1.385343 |
| O5 | C27 | 1.215208 |
| O6 | C29 | 1.214335 |
| N7 | C13 | 1.273623 |
| N8 | C24 | 1.404251 |
| N8 | H50 | 1.014422 |
| N8 | C27 | 1.347024 |
| N9 | H51 | 1.012495 |
| N9 | C29 | 1.361269 |
| N9 | C27 | 1.404589 |
| C10 | C11 | 1.511760 |
| C10 | C12 | 1.496450 |
| C10 | C13 | 1.481107 |
| C10 | H35 | 1.083388 |
| C11 | H36 | 1.082843 |
| C11 | H37 | 1.082391 |
| C11 | C12 | 1.488579 |
| C12 | H39 | 1.081462 |
| C12 | H38 | 1.082439 |
| C13 | C14 | 1.481900 |
| C14 | C15 | 1.392219 |
| C14 | C16 | 1.391969 |
| C15 | C17 | 1.385241 |
| C15 | H40 | 1.081744 |
| C16 | C18 | 1.386411 |
| C16 | H41 | 1.082722 |
| C17 | H42 | 1.081679 |
| C17 | C19 | 1.386436 |
| C18 | H43 | 1.081423 |
| C18 | C19 | 1.385130 |
| C20 | H44 | 1.091368 |
| C20 | C21 | 1.501943 |
| C20 | H45 | 1.095290 |
| C21 | C22 | 1.389342 |
| C21 | C23 | 1.391752 |
| C22 | H46 | 1.083409 |
| C22 | C25 | 1.385894 |
| C23 | H47 | 1.083950 |
| C23 | C26 | 1.385182 |
| C24 | C25 | 1.392336 |
| C24 | C26 | 1.394258 |
| C25 | H48 | 1.083621 |
| C26 | H49 | 1.079483 |
| C28 | C30 | 1.388985 |
| C28 | C29 | 1.494330 |
| C28 | C31 | 1.387892 |
| C30 | C32 | 1.378162 |
| C31 | C33 | 1.379090 |
| C32 | C34 | 1.386787 |
| C32 | H52 | 1.081673 |
| C33 | C34 | 1.386336 |
| C33 | H53 | 1.081636 |
| C34 | H54 | 1.081302 |
Solvation input
| CPCM Dielectric | -0.04130672Eh |
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 | -2014.66004219 | Eh |
| Nuclear Repulsion | 3545.54741401 | Eh |
| Electronic Energy | -5560.20745620 | Eh |
| One Electron Energy | -9811.36412670 | Eh |
| Two Electron Energy | 4251.15667049 | Eh |
| Potential Energy | -4022.29961027 | Eh |
| Kinetic Energy | 2007.63956807 | Eh |
| Virial Ratio | 2.00349688 | |
| Dispersion correction | -0.031134274 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.50970 | 31.17970 | 2.66999 |
| y | -4.50772 | 3.47464 | -1.03308 |
| z | 14.96743 | -14.05341 | 0.91402 |
| μ [Debye] | 7.63875 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66004219 | Eh |
| Final Single Point Energy | -2014.69117647 | |
| CPCM Dielectric | -0.04130672 | Eh |
| Nuclear Repulsion | 3545.54741401 | Eh |
| Dispersion correction | -0.031134274 | Eh |
Report data
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