GENERAL INFO
| Title: | Flucycloxuron_E_CONF338_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343979 |
| 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 | 1.732893 |
| F2 | C30 | 1.333856 |
| F3 | C31 | 1.336583 |
| O4 | C20 | 1.421819 |
| O4 | N7 | 1.375480 |
| O5 | C27 | 1.214405 |
| O6 | C29 | 1.214978 |
| N7 | C13 | 1.272809 |
| N8 | C24 | 1.400190 |
| N8 | H50 | 1.015159 |
| N8 | C27 | 1.346825 |
| N9 | H51 | 1.012097 |
| N9 | C27 | 1.403625 |
| N9 | C29 | 1.360832 |
| C10 | C12 | 1.506430 |
| C10 | C11 | 1.505643 |
| C10 | H35 | 1.083575 |
| C10 | C13 | 1.475403 |
| C11 | H37 | 1.082254 |
| C11 | C12 | 1.487241 |
| C11 | H36 | 1.082382 |
| C12 | H39 | 1.082830 |
| C12 | H38 | 1.082186 |
| C13 | C14 | 1.484439 |
| C14 | C16 | 1.389552 |
| C14 | C15 | 1.391815 |
| C15 | H40 | 1.083086 |
| C15 | C17 | 1.385439 |
| C16 | H41 | 1.082633 |
| C16 | C18 | 1.387493 |
| C17 | C19 | 1.386376 |
| C17 | H42 | 1.081614 |
| C18 | C19 | 1.384965 |
| C18 | H43 | 1.081711 |
| C20 | H45 | 1.094191 |
| C20 | C21 | 1.500566 |
| C20 | H44 | 1.090960 |
| C21 | C22 | 1.390191 |
| C21 | C23 | 1.391773 |
| C22 | H46 | 1.083343 |
| C22 | C25 | 1.387225 |
| C23 | H47 | 1.083783 |
| C23 | C26 | 1.382898 |
| C24 | C25 | 1.393652 |
| C24 | C26 | 1.395371 |
| C25 | H48 | 1.078730 |
| C26 | H49 | 1.083804 |
| C28 | C31 | 1.388291 |
| C28 | C29 | 1.491090 |
| C28 | C30 | 1.389025 |
| C30 | C32 | 1.378520 |
| C31 | C33 | 1.378542 |
| C32 | C34 | 1.387391 |
| C32 | H52 | 1.081618 |
| C33 | H53 | 1.081616 |
| C33 | C34 | 1.386626 |
| C34 | H54 | 1.081393 |
Solvation input
| CPCM Dielectric | -0.04188103Eh |
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 | -2014.66413890 | Eh |
| Nuclear Repulsion | 3408.22674061 | Eh |
| Electronic Energy | -5422.89087951 | Eh |
| One Electron Energy | -9536.38835503 | Eh |
| Two Electron Energy | 4113.49747552 | Eh |
| Potential Energy | -4022.32571904 | Eh |
| Kinetic Energy | 2007.66158014 | Eh |
| Virial Ratio | 2.00348792 | |
| Dispersion correction | -0.027356061 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.78610 | 31.22515 | 2.43905 |
| y | -4.37032 | 3.52970 | -0.84063 |
| z | 11.62868 | -11.07149 | 0.55719 |
| μ [Debye] | 6.70866 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.6641389 | Eh |
| Final Single Point Energy | -2014.69149496 | |
| CPCM Dielectric | -0.04188103 | Eh |
| Nuclear Repulsion | 3408.22674061 | Eh |
| Dispersion correction | -0.027356061 | Eh |
Report data
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