GENERAL INFO
| Title: | Flucycloxuron_E_CONF268_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344009 |
| 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 | 1.732532 |
| F2 | C30 | 1.336137 |
| F3 | C31 | 1.334584 |
| O4 | C20 | 1.414101 |
| O4 | N7 | 1.372918 |
| O5 | C27 | 1.214319 |
| O6 | C29 | 1.214994 |
| N7 | C13 | 1.272289 |
| N8 | H50 | 1.015503 |
| N8 | C24 | 1.399684 |
| N8 | C27 | 1.345732 |
| N9 | C27 | 1.406464 |
| N9 | H51 | 1.012571 |
| N9 | C29 | 1.358784 |
| C10 | C12 | 1.506248 |
| C10 | C11 | 1.505626 |
| C10 | C13 | 1.475464 |
| C10 | H35 | 1.083632 |
| C11 | H36 | 1.082696 |
| C11 | H37 | 1.082262 |
| C11 | C12 | 1.487327 |
| C12 | H39 | 1.082778 |
| C12 | H38 | 1.082254 |
| C13 | C14 | 1.484577 |
| C14 | C16 | 1.390611 |
| C14 | C15 | 1.391000 |
| C15 | H40 | 1.082845 |
| C15 | C17 | 1.386424 |
| C16 | C18 | 1.386484 |
| C16 | H41 | 1.082714 |
| C17 | C19 | 1.385990 |
| C17 | H42 | 1.081675 |
| C18 | H43 | 1.081607 |
| C18 | C19 | 1.385635 |
| C20 | H45 | 1.094839 |
| C20 | C21 | 1.503134 |
| C20 | H44 | 1.092629 |
| C21 | C22 | 1.393018 |
| C21 | C23 | 1.386927 |
| C22 | H46 | 1.083490 |
| C22 | C25 | 1.380978 |
| C23 | C26 | 1.389240 |
| C23 | H47 | 1.083921 |
| C24 | C26 | 1.392713 |
| C24 | C25 | 1.398037 |
| C25 | H48 | 1.084129 |
| C26 | H49 | 1.077539 |
| C28 | C30 | 1.386543 |
| C28 | C31 | 1.387471 |
| C28 | C29 | 1.493032 |
| C30 | C32 | 1.379217 |
| C31 | C33 | 1.378198 |
| C32 | H52 | 1.081605 |
| C32 | C34 | 1.386605 |
| C33 | H53 | 1.081519 |
| C33 | C34 | 1.387426 |
| C34 | H54 | 1.081423 |
Solvation input
| CPCM Dielectric | -0.04203747Eh |
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 | -2014.66601061 | Eh |
| Nuclear Repulsion | 3302.91412055 | Eh |
| Electronic Energy | -5317.58013116 | Eh |
| One Electron Energy | -9325.63971148 | Eh |
| Two Electron Energy | 4008.05958032 | Eh |
| Potential Energy | -4022.31961783 | Eh |
| Kinetic Energy | 2007.65360722 | Eh |
| Virial Ratio | 2.00349284 | |
| Dispersion correction | -0.025735357 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.16925 | 27.32104 | 2.15179 |
| y | -1.86589 | 0.89020 | -0.97570 |
| z | 12.12797 | -11.40997 | 0.71799 |
| μ [Debye] | 6.27659 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66601061 | Eh |
| Final Single Point Energy | -2014.69174596 | |
| CPCM Dielectric | -0.04203747 | Eh |
| Nuclear Repulsion | 3302.91412055 | Eh |
| Dispersion correction | -0.025735357 | Eh |
Report data
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