GENERAL INFO
| Title: | Flucycloxuron_Z_CONF322_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343763 |
| 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 | 1.732027 |
| F2 | C30 | 1.333473 |
| F3 | C31 | 1.336082 |
| O4 | N7 | 1.361988 |
| O4 | C20 | 1.415856 |
| O5 | C27 | 1.214772 |
| O6 | C29 | 1.215903 |
| N7 | C13 | 1.275774 |
| N8 | H50 | 1.015722 |
| N8 | C24 | 1.398392 |
| N8 | C27 | 1.344937 |
| N9 | C29 | 1.360030 |
| N9 | H51 | 1.012683 |
| N9 | C27 | 1.405546 |
| C10 | H35 | 1.086471 |
| C10 | C11 | 1.497183 |
| C10 | C12 | 1.501030 |
| C10 | C13 | 1.486957 |
| C11 | H37 | 1.082407 |
| C11 | C12 | 1.493244 |
| C11 | H36 | 1.083186 |
| C12 | H39 | 1.082848 |
| C12 | H38 | 1.082485 |
| C13 | C14 | 1.477141 |
| C14 | C15 | 1.394060 |
| C14 | C16 | 1.395910 |
| C15 | C17 | 1.386153 |
| C15 | H40 | 1.081900 |
| C16 | H41 | 1.081867 |
| C16 | C18 | 1.383823 |
| C17 | C19 | 1.384833 |
| C17 | H42 | 1.081703 |
| C18 | C19 | 1.387210 |
| C18 | H43 | 1.081678 |
| C20 | C21 | 1.501891 |
| C20 | H45 | 1.094748 |
| C20 | H44 | 1.092621 |
| C21 | C23 | 1.392373 |
| C21 | C22 | 1.386871 |
| C22 | C25 | 1.389176 |
| C22 | H46 | 1.083920 |
| C23 | C26 | 1.380454 |
| C23 | H47 | 1.083147 |
| C24 | C26 | 1.397694 |
| C24 | C25 | 1.392733 |
| C25 | H48 | 1.077612 |
| C26 | H49 | 1.083964 |
| C28 | C29 | 1.490774 |
| C28 | C31 | 1.388480 |
| C28 | C30 | 1.390062 |
| C30 | C32 | 1.378178 |
| C31 | C33 | 1.378766 |
| C32 | C34 | 1.387237 |
| C32 | H52 | 1.081519 |
| C33 | C34 | 1.386190 |
| C33 | H53 | 1.081683 |
| C34 | H54 | 1.081401 |
Solvation input
| CPCM Dielectric | -0.04075013Eh |
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 | -2014.66592566 | Eh |
| Nuclear Repulsion | 3293.72270243 | Eh |
| Electronic Energy | -5308.38862810 | Eh |
| One Electron Energy | -9307.57703097 | Eh |
| Two Electron Energy | 3999.18840287 | Eh |
| Potential Energy | -4022.32498839 | Eh |
| Kinetic Energy | 2007.65906273 | Eh |
| Virial Ratio | 2.00349007 | |
| Dispersion correction | -0.024809114 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.49807 | -30.25614 | -1.75807 |
| y | -20.40182 | 20.82281 | 0.42099 |
| z | -10.16604 | 8.95855 | -1.20749 |
| μ [Debye] | 5.52575 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66592566 | Eh |
| Final Single Point Energy | -2014.69073478 | |
| CPCM Dielectric | -0.04075013 | Eh |
| Nuclear Repulsion | 3293.72270243 | Eh |
| Dispersion correction | -0.024809114 | Eh |
Report data
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