GENERAL INFO
| Title: | Flucycloxuron_E_CONF278_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344006 |
| 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 | 1.732545 |
| F2 | C30 | 1.336384 |
| F3 | C31 | 1.333766 |
| O4 | N7 | 1.369578 |
| O4 | C20 | 1.422135 |
| O5 | C27 | 1.214281 |
| O6 | C29 | 1.214891 |
| N7 | C13 | 1.272139 |
| N8 | C24 | 1.399178 |
| N8 | C27 | 1.346058 |
| N8 | H50 | 1.015243 |
| N9 | C27 | 1.404936 |
| N9 | H51 | 1.012332 |
| N9 | C29 | 1.360369 |
| C10 | C11 | 1.505703 |
| C10 | C13 | 1.476202 |
| C10 | C12 | 1.505873 |
| C10 | H35 | 1.083681 |
| C11 | H37 | 1.082225 |
| C11 | C12 | 1.487717 |
| C11 | H36 | 1.082937 |
| C12 | H38 | 1.082342 |
| C12 | H39 | 1.082573 |
| C13 | C14 | 1.484079 |
| C14 | C15 | 1.390985 |
| C14 | C16 | 1.390395 |
| C15 | C17 | 1.386045 |
| C15 | H40 | 1.082735 |
| C16 | C18 | 1.386677 |
| C16 | H41 | 1.082768 |
| C17 | C19 | 1.386071 |
| C17 | H42 | 1.081769 |
| C18 | H43 | 1.081611 |
| C18 | C19 | 1.385297 |
| C20 | C21 | 1.500061 |
| C20 | H45 | 1.091168 |
| C20 | H44 | 1.093950 |
| C21 | C22 | 1.389290 |
| C21 | C23 | 1.391454 |
| C22 | C25 | 1.387286 |
| C22 | H46 | 1.082914 |
| C23 | H47 | 1.083478 |
| C23 | C26 | 1.382407 |
| C24 | C25 | 1.394422 |
| C24 | C26 | 1.396224 |
| C25 | H48 | 1.077172 |
| C26 | H49 | 1.083783 |
| C28 | C29 | 1.492760 |
| C28 | C30 | 1.387851 |
| C28 | C31 | 1.388805 |
| C30 | C32 | 1.378751 |
| C31 | C33 | 1.378459 |
| C32 | H52 | 1.081640 |
| C32 | C34 | 1.386512 |
| C33 | H53 | 1.081520 |
| C33 | C34 | 1.387078 |
| C34 | H54 | 1.081379 |
Solvation input
| CPCM Dielectric | -0.04151404Eh |
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 | -2014.66564492 | Eh |
| Nuclear Repulsion | 3299.52493989 | Eh |
| Electronic Energy | -5314.19058482 | Eh |
| One Electron Energy | -9319.11040120 | Eh |
| Two Electron Energy | 4004.91981638 | Eh |
| Potential Energy | -4022.33205019 | Eh |
| Kinetic Energy | 2007.66640527 | Eh |
| Virial Ratio | 2.00348626 | |
| Dispersion correction | -0.025329162 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.16318 | 26.57454 | 2.41136 |
| y | 12.18583 | -11.93403 | 0.25180 |
| z | -10.61801 | 10.11399 | -0.50402 |
| μ [Debye] | 6.29427 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66564492 | Eh |
| Final Single Point Energy | -2014.69097409 | |
| CPCM Dielectric | -0.04151404 | Eh |
| Nuclear Repulsion | 3299.52493989 | Eh |
| Dispersion correction | -0.025329162 | Eh |
Report data
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