GENERAL INFO
| Title: | Flucycloxuron_E_CONF150_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344050 |
| 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 | 1.731716 |
| F2 | C30 | 1.336613 |
| F3 | C31 | 1.334310 |
| O4 | C20 | 1.420652 |
| O4 | N7 | 1.367162 |
| O5 | C27 | 1.214428 |
| O6 | C29 | 1.215488 |
| N7 | C13 | 1.272279 |
| N8 | C27 | 1.345993 |
| N8 | C24 | 1.398774 |
| N8 | H50 | 1.015744 |
| N9 | C27 | 1.404430 |
| N9 | H51 | 1.012433 |
| N9 | C29 | 1.359603 |
| C10 | H35 | 1.083875 |
| C10 | C11 | 1.511337 |
| C10 | C12 | 1.495669 |
| C10 | C13 | 1.483332 |
| C11 | H36 | 1.083029 |
| C11 | H37 | 1.082408 |
| C11 | C12 | 1.490251 |
| C12 | H38 | 1.082279 |
| C12 | H39 | 1.081385 |
| C13 | C14 | 1.480590 |
| C14 | C15 | 1.394224 |
| C14 | C16 | 1.393319 |
| C15 | C17 | 1.384904 |
| C15 | H40 | 1.081314 |
| C16 | H41 | 1.082569 |
| C16 | C18 | 1.385815 |
| C17 | H42 | 1.081674 |
| C17 | C19 | 1.386088 |
| C18 | C19 | 1.385384 |
| C18 | H43 | 1.081590 |
| C20 | C21 | 1.499980 |
| C20 | H45 | 1.094293 |
| C20 | H44 | 1.091563 |
| C21 | C22 | 1.386884 |
| C21 | C23 | 1.392828 |
| C22 | C25 | 1.388581 |
| C22 | H46 | 1.083530 |
| C23 | H47 | 1.083751 |
| C23 | C26 | 1.380578 |
| C24 | C26 | 1.397818 |
| C24 | C25 | 1.392608 |
| C25 | H48 | 1.077602 |
| C26 | H49 | 1.083911 |
| C28 | C31 | 1.388650 |
| C28 | C29 | 1.490847 |
| C28 | C30 | 1.387852 |
| C30 | C32 | 1.378711 |
| C31 | C33 | 1.378340 |
| C32 | C34 | 1.386643 |
| C32 | H52 | 1.081682 |
| C33 | H53 | 1.081562 |
| C33 | C34 | 1.387553 |
| C34 | H54 | 1.081420 |
Solvation input
| CPCM Dielectric | -0.04003003Eh |
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 | -2014.66557738 | Eh |
| Nuclear Repulsion | 3328.39441583 | Eh |
| Electronic Energy | -5343.05999321 | Eh |
| One Electron Energy | -9376.89432347 | Eh |
| Two Electron Energy | 4033.83433026 | Eh |
| Potential Energy | -4022.33774672 | Eh |
| Kinetic Energy | 2007.67216934 | Eh |
| Virial Ratio | 2.00348334 | |
| Dispersion correction | -0.025559078 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.30944 | 22.82005 | 2.51062 |
| y | 0.89191 | -1.57774 | -0.68583 |
| z | 14.25524 | -13.63746 | 0.61778 |
| μ [Debye] | 6.79911 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66557738 | Eh |
| Final Single Point Energy | -2014.69113646 | |
| CPCM Dielectric | -0.04003003 | Eh |
| Nuclear Repulsion | 3328.39441583 | Eh |
| Dispersion correction | -0.025559078 | Eh |
Report data
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