GENERAL INFO
| Title: | Flucycloxuron_E_CONF175_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344046 |
| 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 | 1.731490 |
| F2 | C30 | 1.335126 |
| F3 | C31 | 1.337161 |
| O4 | C20 | 1.421377 |
| O4 | N7 | 1.366966 |
| O5 | C27 | 1.213924 |
| O6 | C29 | 1.214464 |
| N7 | C13 | 1.272736 |
| N8 | C24 | 1.399151 |
| N8 | H50 | 1.015291 |
| N8 | C27 | 1.345615 |
| N9 | C29 | 1.358589 |
| N9 | C27 | 1.405660 |
| N9 | H51 | 1.012954 |
| C10 | H35 | 1.084223 |
| C10 | C11 | 1.495866 |
| C10 | C12 | 1.510705 |
| C10 | C13 | 1.482775 |
| C11 | C12 | 1.491261 |
| C11 | H36 | 1.081605 |
| C11 | H37 | 1.082348 |
| C12 | H38 | 1.082617 |
| C12 | H39 | 1.083025 |
| C13 | C14 | 1.481085 |
| C14 | C16 | 1.394260 |
| C14 | C15 | 1.392891 |
| C15 | H40 | 1.082626 |
| C15 | C17 | 1.386082 |
| C16 | H41 | 1.081718 |
| C16 | C18 | 1.384656 |
| C17 | H42 | 1.081687 |
| C17 | C19 | 1.385174 |
| C18 | H43 | 1.081653 |
| C18 | C19 | 1.386800 |
| C20 | H44 | 1.091220 |
| C20 | C21 | 1.502082 |
| C20 | H45 | 1.093596 |
| C21 | C22 | 1.391792 |
| C21 | C23 | 1.391345 |
| C22 | C25 | 1.386618 |
| C22 | H46 | 1.083057 |
| C23 | H47 | 1.083711 |
| C23 | C26 | 1.383002 |
| C24 | C26 | 1.395202 |
| C24 | C25 | 1.395582 |
| C25 | H48 | 1.077717 |
| C26 | H49 | 1.084087 |
| C28 | C29 | 1.493837 |
| C28 | C31 | 1.385741 |
| C28 | C30 | 1.386440 |
| C30 | C32 | 1.378417 |
| C31 | C33 | 1.379084 |
| C32 | H52 | 1.081700 |
| C32 | C34 | 1.387820 |
| C33 | C34 | 1.387150 |
| C33 | H53 | 1.081627 |
| C34 | H54 | 1.081438 |
Solvation input
| CPCM Dielectric | -0.03909572Eh |
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 | -2014.66432162 | Eh |
| Nuclear Repulsion | 3278.59085878 | Eh |
| Electronic Energy | -5293.25518040 | Eh |
| One Electron Energy | -9277.11723379 | Eh |
| Two Electron Energy | 3983.86205338 | Eh |
| Potential Energy | -4022.31606057 | Eh |
| Kinetic Energy | 2007.65173895 | Eh |
| Virial Ratio | 2.00349293 | |
| Dispersion correction | -0.025000597 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.27648 | 31.43203 | 2.15555 |
| y | -2.63918 | 2.32350 | -0.31568 |
| z | 15.46376 | -14.77293 | 0.69083 |
| μ [Debye] | 5.80916 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66432162 | Eh |
| Final Single Point Energy | -2014.68932222 | |
| CPCM Dielectric | -0.03909572 | Eh |
| Nuclear Repulsion | 3278.59085878 | Eh |
| Dispersion correction | -0.025000597 | Eh |
Report data
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