GENERAL INFO
| Title: | Flucycloxuron_Z_CONF406_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343740 |
| 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 | 1.731646 |
| F2 | C30 | 1.333616 |
| F3 | C31 | 1.336500 |
| O4 | N7 | 1.360011 |
| O4 | C20 | 1.415801 |
| O5 | C27 | 1.214642 |
| O6 | C29 | 1.215521 |
| N7 | C13 | 1.275621 |
| N8 | H50 | 1.015476 |
| N8 | C27 | 1.345530 |
| N8 | C24 | 1.399807 |
| N9 | C27 | 1.405898 |
| N9 | H51 | 1.012471 |
| N9 | C29 | 1.359291 |
| C10 | H35 | 1.086035 |
| C10 | C12 | 1.496683 |
| C10 | C11 | 1.503090 |
| C10 | C13 | 1.486588 |
| C11 | H37 | 1.082304 |
| C11 | C12 | 1.493247 |
| C11 | H36 | 1.082874 |
| C12 | H39 | 1.082954 |
| C12 | H38 | 1.082363 |
| C13 | C14 | 1.476784 |
| C14 | C16 | 1.395440 |
| C14 | C15 | 1.393911 |
| C15 | H40 | 1.082043 |
| C15 | C17 | 1.385663 |
| C16 | C18 | 1.384095 |
| C16 | H41 | 1.081854 |
| C17 | H42 | 1.081608 |
| C17 | C19 | 1.385488 |
| C18 | H43 | 1.081705 |
| C18 | C19 | 1.386422 |
| C20 | C21 | 1.500570 |
| C20 | H45 | 1.095160 |
| C20 | H44 | 1.095879 |
| C21 | C23 | 1.389441 |
| C21 | C22 | 1.391060 |
| C22 | C25 | 1.383606 |
| C22 | H46 | 1.081958 |
| C23 | C26 | 1.386484 |
| C23 | H47 | 1.083988 |
| C24 | C25 | 1.395291 |
| C24 | C26 | 1.394284 |
| C25 | H48 | 1.083966 |
| C26 | H49 | 1.077388 |
| C28 | C29 | 1.492434 |
| C28 | C31 | 1.388580 |
| C28 | C30 | 1.389613 |
| C30 | C32 | 1.378263 |
| C31 | C33 | 1.378954 |
| C32 | C34 | 1.387030 |
| C32 | H52 | 1.081565 |
| C33 | H53 | 1.081454 |
| C33 | C34 | 1.386218 |
| C34 | H54 | 1.081334 |
Solvation input
| CPCM Dielectric | -0.03935326Eh |
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 | -2014.66477175 | Eh |
| Nuclear Repulsion | 3183.89605003 | Eh |
| Electronic Energy | -5198.56082179 | Eh |
| One Electron Energy | -9087.26385246 | Eh |
| Two Electron Energy | 3888.70303068 | Eh |
| Potential Energy | -4022.30881870 | Eh |
| Kinetic Energy | 2007.64404695 | Eh |
| Virial Ratio | 2.00349700 | |
| Dispersion correction | -0.024448966 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.35327 | -17.16014 | -2.80688 |
| y | 6.67092 | -5.41367 | 1.25725 |
| z | -4.57287 | 4.66044 | 0.08757 |
| μ [Debye] | 7.82069 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66477175 | Eh |
| Final Single Point Energy | -2014.68922072 | |
| CPCM Dielectric | -0.03935326 | Eh |
| Nuclear Repulsion | 3183.89605003 | Eh |
| Dispersion correction | -0.024448966 | Eh |
Report data
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