GENERAL INFO
| Title: | Flucycloxuron_Z_CONF490_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343735 |
| 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 | 1.731794 |
| F2 | C30 | 1.334309 |
| F3 | C31 | 1.336588 |
| O4 | N7 | 1.358562 |
| O4 | C20 | 1.422887 |
| O5 | C27 | 1.214220 |
| O6 | C29 | 1.215258 |
| N7 | C13 | 1.275564 |
| N8 | H50 | 1.015595 |
| N8 | C24 | 1.397883 |
| N8 | C27 | 1.346196 |
| N9 | H51 | 1.012323 |
| N9 | C27 | 1.404649 |
| N9 | C29 | 1.359847 |
| C10 | H35 | 1.086306 |
| C10 | C13 | 1.486860 |
| C10 | C12 | 1.496903 |
| C10 | C11 | 1.501632 |
| C11 | H36 | 1.082803 |
| C11 | H37 | 1.082388 |
| C11 | C12 | 1.493376 |
| C12 | H39 | 1.083028 |
| C12 | H38 | 1.082456 |
| C13 | C14 | 1.476180 |
| C14 | C16 | 1.393769 |
| C14 | C15 | 1.395812 |
| C15 | C17 | 1.383756 |
| C15 | H40 | 1.081913 |
| C16 | H41 | 1.082023 |
| C16 | C18 | 1.385852 |
| C17 | C19 | 1.386879 |
| C17 | H42 | 1.081750 |
| C18 | C19 | 1.385156 |
| C18 | H43 | 1.081625 |
| C20 | C21 | 1.496862 |
| C20 | H45 | 1.094601 |
| C20 | H44 | 1.094719 |
| C21 | C22 | 1.386668 |
| C21 | C23 | 1.393813 |
| C22 | C25 | 1.389165 |
| C22 | H46 | 1.083534 |
| C23 | H47 | 1.083423 |
| C23 | C26 | 1.380090 |
| C24 | C25 | 1.392523 |
| C24 | C26 | 1.398395 |
| C25 | H48 | 1.077475 |
| C26 | H49 | 1.083930 |
| C28 | C30 | 1.388712 |
| C28 | C29 | 1.491314 |
| C28 | C31 | 1.387792 |
| C30 | C32 | 1.378373 |
| C31 | C33 | 1.378805 |
| C32 | C34 | 1.387486 |
| C32 | H52 | 1.081687 |
| C33 | H53 | 1.081622 |
| C33 | C34 | 1.386638 |
| C34 | H54 | 1.081411 |
Solvation input
| CPCM Dielectric | -0.03996278Eh |
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 | -2014.66614583 | Eh |
| Nuclear Repulsion | 3182.26830456 | Eh |
| Electronic Energy | -5196.93445039 | Eh |
| One Electron Energy | -9084.10602336 | Eh |
| Two Electron Energy | 3887.17157297 | Eh |
| Potential Energy | -4022.32909843 | Eh |
| Kinetic Energy | 2007.66295260 | Eh |
| Virial Ratio | 2.00348823 | |
| Dispersion correction | -0.024087786 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.51192 | -17.59024 | -3.07832 |
| y | -5.28992 | 5.61092 | 0.32101 |
| z | 6.65501 | -5.54205 | 1.11296 |
| μ [Debye] | 8.36007 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66614583 | Eh |
| Final Single Point Energy | -2014.69023362 | |
| CPCM Dielectric | -0.03996278 | Eh |
| Nuclear Repulsion | 3182.26830456 | Eh |
| Dispersion correction | -0.024087786 | Eh |
Report data
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