GENERAL INFO
| Title: | Flucycloxuron_Z_CONF126_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343799 |
| 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 | 1.731890 |
| F2 | C30 | 1.333638 |
| F3 | C31 | 1.336649 |
| O4 | N7 | 1.362479 |
| O4 | C20 | 1.419453 |
| O5 | C27 | 1.214643 |
| O6 | C29 | 1.215719 |
| N7 | C13 | 1.275272 |
| N8 | C27 | 1.346070 |
| N8 | C24 | 1.398523 |
| N8 | H50 | 1.015650 |
| N9 | H51 | 1.012723 |
| N9 | C29 | 1.359581 |
| N9 | C27 | 1.404816 |
| C10 | C11 | 1.496900 |
| C10 | C13 | 1.486795 |
| C10 | H35 | 1.085952 |
| C10 | C12 | 1.502580 |
| C11 | H36 | 1.083040 |
| C11 | C12 | 1.493303 |
| C11 | H37 | 1.082369 |
| C12 | H39 | 1.083113 |
| C12 | H38 | 1.082412 |
| C13 | C14 | 1.476534 |
| C14 | C16 | 1.393677 |
| C14 | C15 | 1.395463 |
| C15 | C17 | 1.384153 |
| C15 | H40 | 1.082175 |
| C16 | C18 | 1.385746 |
| C16 | H41 | 1.082245 |
| C17 | C19 | 1.386760 |
| C17 | H42 | 1.081747 |
| C18 | H43 | 1.081608 |
| C18 | C19 | 1.385387 |
| C20 | H44 | 1.094622 |
| C20 | C21 | 1.500740 |
| C20 | H45 | 1.091924 |
| C21 | C22 | 1.393418 |
| C21 | C23 | 1.385973 |
| C22 | C25 | 1.380274 |
| C22 | H46 | 1.083751 |
| C23 | H47 | 1.083727 |
| C23 | C26 | 1.389436 |
| C24 | C26 | 1.392818 |
| C24 | C25 | 1.398538 |
| C25 | H48 | 1.084142 |
| C26 | H49 | 1.077341 |
| C28 | C30 | 1.389621 |
| C28 | C31 | 1.388640 |
| C28 | C29 | 1.491123 |
| C30 | C32 | 1.378227 |
| C31 | C33 | 1.378741 |
| C32 | C34 | 1.387346 |
| C32 | H52 | 1.081546 |
| C33 | C34 | 1.386434 |
| C33 | H53 | 1.081646 |
| C34 | H54 | 1.081433 |
Solvation input
| CPCM Dielectric | -0.04018221Eh |
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 | -2014.66625901 | Eh |
| Nuclear Repulsion | 3325.10835759 | Eh |
| Electronic Energy | -5339.77461660 | Eh |
| One Electron Energy | -9370.14826907 | Eh |
| Two Electron Energy | 4030.37365247 | Eh |
| Potential Energy | -4022.32524016 | Eh |
| Kinetic Energy | 2007.65898115 | Eh |
| Virial Ratio | 2.00349027 | |
| Dispersion correction | -0.025722056 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.25955 | -24.39968 | -2.14013 |
| y | -20.38397 | 20.42110 | 0.03713 |
| z | 8.54631 | -7.18198 | 1.36433 |
| μ [Debye] | 6.45182 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66625901 | Eh |
| Final Single Point Energy | -2014.69198107 | |
| CPCM Dielectric | -0.04018221 | Eh |
| Nuclear Repulsion | 3325.10835759 | Eh |
| Dispersion correction | -0.025722056 | Eh |
Report data
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