GENERAL INFO
| Title: | Flucycloxuron_E_CONF349_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343970 |
| 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 | 1.732466 |
| F2 | C30 | 1.333386 |
| F3 | C31 | 1.336307 |
| O4 | C20 | 1.422526 |
| O4 | N7 | 1.376466 |
| O5 | C27 | 1.214408 |
| O6 | C29 | 1.215809 |
| N7 | C13 | 1.272938 |
| N8 | C24 | 1.397911 |
| N8 | C27 | 1.346307 |
| N8 | H50 | 1.015782 |
| N9 | C27 | 1.405716 |
| N9 | H51 | 1.012708 |
| N9 | C29 | 1.360695 |
| C10 | C12 | 1.506653 |
| C10 | C11 | 1.504664 |
| C10 | H35 | 1.083569 |
| C10 | C13 | 1.476029 |
| C11 | H37 | 1.082265 |
| C11 | C12 | 1.487186 |
| C11 | H36 | 1.082298 |
| C12 | H39 | 1.083068 |
| C12 | H38 | 1.082220 |
| C13 | C14 | 1.483892 |
| C14 | C16 | 1.392107 |
| C14 | C15 | 1.389557 |
| C15 | C17 | 1.387274 |
| C15 | H40 | 1.082651 |
| C16 | C18 | 1.385406 |
| C16 | H41 | 1.083151 |
| C17 | C19 | 1.384978 |
| C17 | H42 | 1.081585 |
| C18 | C19 | 1.386562 |
| C18 | H43 | 1.081757 |
| C20 | H44 | 1.091099 |
| C20 | C21 | 1.500535 |
| C20 | H45 | 1.094380 |
| C21 | C23 | 1.392421 |
| C21 | C22 | 1.388968 |
| C22 | C25 | 1.387929 |
| C22 | H46 | 1.083954 |
| C23 | C26 | 1.382149 |
| C23 | H47 | 1.083150 |
| C24 | C26 | 1.397508 |
| C24 | C25 | 1.394591 |
| C25 | H48 | 1.077366 |
| C26 | H49 | 1.084247 |
| C28 | C31 | 1.388941 |
| C28 | C30 | 1.390582 |
| C28 | C29 | 1.491194 |
| C30 | C32 | 1.378055 |
| C31 | C33 | 1.378761 |
| C32 | H52 | 1.081647 |
| C32 | C34 | 1.387009 |
| C33 | C34 | 1.386287 |
| C33 | H53 | 1.081699 |
| C34 | H54 | 1.081365 |
Solvation input
| CPCM Dielectric | -0.04080430Eh |
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 | -2014.66375522 | Eh |
| Nuclear Repulsion | 3421.81387121 | Eh |
| Electronic Energy | -5436.47762643 | Eh |
| One Electron Energy | -9563.33343084 | Eh |
| Two Electron Energy | 4126.85580441 | Eh |
| Potential Energy | -4022.31909293 | Eh |
| Kinetic Energy | 2007.65533771 | Eh |
| Virial Ratio | 2.00349085 | |
| Dispersion correction | -0.027607253 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.00595 | 28.53215 | 2.52619 |
| y | -5.94248 | 4.55759 | -1.38489 |
| z | 12.33774 | -11.46486 | 0.87288 |
| μ [Debye] | 7.65139 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66375522 | Eh |
| Final Single Point Energy | -2014.69136247 | |
| CPCM Dielectric | -0.0408043 | Eh |
| Nuclear Repulsion | 3421.81387121 | Eh |
| Dispersion correction | -0.027607253 | Eh |
Report data
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