GENERAL INFO
| Title: | Flucycloxuron_Z_CONF90_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343726 |
| 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 | 1.732204 |
| F2 | C30 | 1.336744 |
| F3 | C31 | 1.333876 |
| O4 | N7 | 1.363038 |
| O4 | C20 | 1.420127 |
| O5 | C27 | 1.214436 |
| O6 | C29 | 1.214937 |
| N7 | C13 | 1.275075 |
| N8 | C24 | 1.399188 |
| N8 | H50 | 1.015495 |
| N8 | C27 | 1.346024 |
| N9 | H51 | 1.012640 |
| N9 | C29 | 1.360529 |
| N9 | C27 | 1.404097 |
| C10 | C12 | 1.496821 |
| C10 | H35 | 1.085847 |
| C10 | C11 | 1.503073 |
| C10 | C13 | 1.486711 |
| C11 | C12 | 1.493276 |
| C11 | H37 | 1.082373 |
| C11 | H36 | 1.083070 |
| C12 | H39 | 1.082971 |
| C12 | H38 | 1.082310 |
| C13 | C14 | 1.476489 |
| C14 | C15 | 1.395380 |
| C14 | C16 | 1.393646 |
| C15 | C17 | 1.384607 |
| C15 | H40 | 1.082211 |
| C16 | C18 | 1.385531 |
| C16 | H41 | 1.082231 |
| C17 | C19 | 1.386646 |
| C17 | H42 | 1.081731 |
| C18 | H43 | 1.081612 |
| C18 | C19 | 1.385544 |
| C20 | C21 | 1.501002 |
| C20 | H45 | 1.094615 |
| C20 | H44 | 1.091770 |
| C21 | C22 | 1.389039 |
| C21 | C23 | 1.390524 |
| C22 | C25 | 1.383580 |
| C22 | H46 | 1.083475 |
| C23 | C26 | 1.386115 |
| C23 | H47 | 1.083963 |
| C24 | C25 | 1.394940 |
| C24 | C26 | 1.396154 |
| C25 | H48 | 1.083909 |
| C26 | H49 | 1.077380 |
| C28 | C29 | 1.491444 |
| C28 | C31 | 1.388627 |
| C28 | C30 | 1.388173 |
| C30 | C32 | 1.378548 |
| C31 | C33 | 1.378604 |
| C32 | C34 | 1.386740 |
| C32 | H52 | 1.081631 |
| C33 | C34 | 1.387208 |
| C33 | H53 | 1.081568 |
| C34 | H54 | 1.081397 |
Solvation input
| CPCM Dielectric | -0.04031965Eh |
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 | -2014.66601685 | Eh |
| Nuclear Repulsion | 3333.38277177 | Eh |
| Electronic Energy | -5348.04878863 | Eh |
| One Electron Energy | -9386.79284497 | Eh |
| Two Electron Energy | 4038.74405635 | Eh |
| Potential Energy | -4022.32338650 | Eh |
| Kinetic Energy | 2007.65736965 | Eh |
| Virial Ratio | 2.00349096 | |
| Dispersion correction | -0.025768451 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.07784 | -27.02729 | -1.94945 |
| y | -18.20737 | 18.54711 | 0.33974 |
| z | -13.44769 | 12.88556 | -0.56213 |
| μ [Debye] | 5.22880 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66601685 | Eh |
| Final Single Point Energy | -2014.69178531 | |
| CPCM Dielectric | -0.04031965 | Eh |
| Nuclear Repulsion | 3333.38277177 | Eh |
| Dispersion correction | -0.025768451 | Eh |
Report data
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