GENERAL INFO
| Title: | Flucycloxuron_E_CONF200_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344040 |
| 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 | 1.730919 |
| F2 | C30 | 1.333719 |
| F3 | C31 | 1.336171 |
| O4 | C20 | 1.421886 |
| O4 | N7 | 1.366655 |
| O5 | C27 | 1.214012 |
| O6 | C29 | 1.215351 |
| N7 | C13 | 1.272919 |
| N8 | H50 | 1.015282 |
| N8 | C27 | 1.346412 |
| N8 | C24 | 1.399900 |
| N9 | C27 | 1.406521 |
| N9 | H51 | 1.012556 |
| N9 | C29 | 1.359741 |
| C10 | H35 | 1.084196 |
| C10 | C11 | 1.495639 |
| C10 | C12 | 1.511389 |
| C10 | C13 | 1.483196 |
| C11 | H36 | 1.081393 |
| C11 | H37 | 1.082264 |
| C11 | C12 | 1.491330 |
| C12 | H39 | 1.082985 |
| C12 | H38 | 1.082525 |
| C13 | C14 | 1.481551 |
| C14 | C15 | 1.394552 |
| C14 | C16 | 1.393474 |
| C15 | H40 | 1.081296 |
| C15 | C17 | 1.384735 |
| C16 | H41 | 1.082611 |
| C16 | C18 | 1.385698 |
| C17 | H42 | 1.081761 |
| C17 | C19 | 1.386578 |
| C18 | H43 | 1.081703 |
| C18 | C19 | 1.385160 |
| C20 | C21 | 1.502319 |
| C20 | H45 | 1.093730 |
| C20 | H44 | 1.091066 |
| C21 | C22 | 1.394102 |
| C21 | C23 | 1.389201 |
| C22 | C25 | 1.381309 |
| C22 | H46 | 1.082610 |
| C23 | H47 | 1.083858 |
| C23 | C26 | 1.388523 |
| C24 | C25 | 1.396918 |
| C24 | C26 | 1.393048 |
| C25 | H48 | 1.083946 |
| C26 | H49 | 1.078090 |
| C28 | C29 | 1.492738 |
| C28 | C31 | 1.388087 |
| C28 | C30 | 1.389227 |
| C30 | C32 | 1.378291 |
| C31 | C33 | 1.378843 |
| C32 | H52 | 1.081656 |
| C32 | C34 | 1.387140 |
| C33 | H53 | 1.081522 |
| C33 | C34 | 1.386234 |
| C34 | H54 | 1.081295 |
Solvation input
| CPCM Dielectric | -0.03921293Eh |
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 | -2014.66465182 | Eh |
| Nuclear Repulsion | 3295.73341758 | Eh |
| Electronic Energy | -5310.39806940 | Eh |
| One Electron Energy | -9311.29782662 | Eh |
| Two Electron Energy | 4000.89975722 | Eh |
| Potential Energy | -4022.31039535 | Eh |
| Kinetic Energy | 2007.64574353 | Eh |
| Virial Ratio | 2.00349609 | |
| Dispersion correction | -0.025186169 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.98938 | 30.16126 | 2.17188 |
| y | -3.26505 | 2.22673 | -1.03832 |
| z | 15.22402 | -14.27565 | 0.94836 |
| μ [Debye] | 6.57661 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66465182 | Eh |
| Final Single Point Energy | -2014.68983799 | |
| CPCM Dielectric | -0.03921293 | Eh |
| Nuclear Repulsion | 3295.73341758 | Eh |
| Dispersion correction | -0.025186169 | Eh |
Report data
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