GENERAL INFO
| Title: | Flucycloxuron_Z_CONF63_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343730 |
| 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 | 1.731940 |
| F2 | C30 | 1.334357 |
| F3 | C31 | 1.336763 |
| O4 | N7 | 1.360646 |
| O4 | C20 | 1.426169 |
| O5 | C27 | 1.214041 |
| O6 | C29 | 1.214583 |
| N7 | C13 | 1.274744 |
| N8 | H50 | 1.015030 |
| N8 | C27 | 1.347775 |
| N8 | C24 | 1.400703 |
| N9 | H51 | 1.012364 |
| N9 | C27 | 1.404566 |
| N9 | C29 | 1.359460 |
| C10 | C11 | 1.496741 |
| C10 | C13 | 1.486823 |
| C10 | H35 | 1.086199 |
| C10 | C12 | 1.502220 |
| C11 | H36 | 1.083060 |
| C11 | C12 | 1.493577 |
| C11 | H37 | 1.082452 |
| C12 | H39 | 1.082947 |
| C12 | H38 | 1.082380 |
| C13 | C14 | 1.477271 |
| C14 | C16 | 1.393746 |
| C14 | C15 | 1.395866 |
| C15 | C17 | 1.383896 |
| C15 | H40 | 1.082184 |
| C16 | C18 | 1.385965 |
| C16 | H41 | 1.082235 |
| C17 | C19 | 1.386587 |
| C17 | H42 | 1.081808 |
| C18 | H43 | 1.081750 |
| C18 | C19 | 1.385609 |
| C20 | C21 | 1.499072 |
| C20 | H44 | 1.094116 |
| C20 | H45 | 1.090965 |
| C21 | C23 | 1.388351 |
| C21 | C22 | 1.392137 |
| C22 | C25 | 1.382486 |
| C22 | H46 | 1.083898 |
| C23 | C26 | 1.387145 |
| C23 | H47 | 1.083375 |
| C24 | C26 | 1.393218 |
| C24 | C25 | 1.396637 |
| C25 | H48 | 1.083781 |
| C26 | H49 | 1.078137 |
| C28 | C30 | 1.388708 |
| C28 | C31 | 1.387392 |
| C28 | C29 | 1.492676 |
| C30 | C32 | 1.378086 |
| C31 | C33 | 1.378870 |
| C32 | H52 | 1.081731 |
| C32 | C34 | 1.387258 |
| C33 | H53 | 1.081607 |
| C33 | C34 | 1.386627 |
| C34 | H54 | 1.081372 |
Solvation input
| CPCM Dielectric | -0.04022116Eh |
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 | -2014.66507414 | Eh |
| Nuclear Repulsion | 3362.67019066 | Eh |
| Electronic Energy | -5377.33526480 | Eh |
| One Electron Energy | -9445.53861511 | Eh |
| Two Electron Energy | 4068.20335030 | Eh |
| Potential Energy | -4022.32322929 | Eh |
| Kinetic Energy | 2007.65815514 | Eh |
| Virial Ratio | 2.00349010 | |
| Dispersion correction | -0.025997082 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.46387 | -26.37563 | -1.91176 |
| y | -20.66326 | 20.75411 | 0.09085 |
| z | 9.22450 | -7.98197 | 1.24253 |
| μ [Debye] | 5.80008 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66507414 | Eh |
| Final Single Point Energy | -2014.69107123 | |
| CPCM Dielectric | -0.04022116 | Eh |
| Nuclear Repulsion | 3362.67019066 | Eh |
| Dispersion correction | -0.025997082 | Eh |
Report data
This HTML file
