GENERAL INFO
| Title: | Flucycloxuron_E_CONF256_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344017 |
| 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 | 1.732510 |
| F2 | C30 | 1.336151 |
| F3 | C31 | 1.333511 |
| O4 | N7 | 1.373161 |
| O4 | C20 | 1.413332 |
| O5 | C27 | 1.214630 |
| O6 | C29 | 1.215510 |
| N7 | C13 | 1.272208 |
| N8 | C24 | 1.399001 |
| N8 | C27 | 1.345698 |
| N8 | H50 | 1.015632 |
| N9 | C27 | 1.405673 |
| N9 | H51 | 1.011922 |
| N9 | C29 | 1.360775 |
| C10 | C13 | 1.475190 |
| C10 | C12 | 1.505884 |
| C10 | H35 | 1.083620 |
| C10 | C11 | 1.505332 |
| C11 | H36 | 1.082782 |
| C11 | H37 | 1.082213 |
| C11 | C12 | 1.487570 |
| C12 | H38 | 1.082181 |
| C12 | H39 | 1.082656 |
| C13 | C14 | 1.484469 |
| C14 | C15 | 1.390115 |
| C14 | C16 | 1.391219 |
| C15 | H40 | 1.082609 |
| C15 | C17 | 1.386998 |
| C16 | H41 | 1.082867 |
| C16 | C18 | 1.385847 |
| C17 | C19 | 1.385593 |
| C17 | H42 | 1.081689 |
| C18 | C19 | 1.385916 |
| C18 | H43 | 1.081549 |
| C20 | C21 | 1.503105 |
| C20 | H45 | 1.092681 |
| C20 | H44 | 1.094717 |
| C21 | C22 | 1.386817 |
| C21 | C23 | 1.392911 |
| C22 | H46 | 1.083872 |
| C22 | C25 | 1.389468 |
| C23 | C26 | 1.380566 |
| C23 | H47 | 1.083290 |
| C24 | C25 | 1.392779 |
| C24 | C26 | 1.397939 |
| C25 | H48 | 1.077433 |
| C26 | H49 | 1.084096 |
| C28 | C29 | 1.490950 |
| C28 | C31 | 1.390047 |
| C28 | C30 | 1.388949 |
| C30 | C32 | 1.378762 |
| C31 | C33 | 1.378402 |
| C32 | H52 | 1.081591 |
| C32 | C34 | 1.386217 |
| C33 | H53 | 1.081509 |
| C33 | C34 | 1.387126 |
| C34 | H54 | 1.081393 |
Solvation input
| CPCM Dielectric | -0.04200383Eh |
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 | -2014.66596857 | Eh |
| Nuclear Repulsion | 3311.07138029 | Eh |
| Electronic Energy | -5325.73734886 | Eh |
| One Electron Energy | -9341.94949658 | Eh |
| Two Electron Energy | 4016.21214772 | Eh |
| Potential Energy | -4022.32385254 | Eh |
| Kinetic Energy | 2007.65788397 | Eh |
| Virial Ratio | 2.00349068 | |
| Dispersion correction | -0.025869371 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.37160 | 26.68310 | 2.31150 |
| y | 8.20077 | -8.62818 | -0.42741 |
| z | -14.43430 | 13.65403 | -0.78027 |
| μ [Debye] | 6.29552 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66596857 | Eh |
| Final Single Point Energy | -2014.69183794 | |
| CPCM Dielectric | -0.04200383 | Eh |
| Nuclear Repulsion | 3311.07138029 | Eh |
| Dispersion correction | -0.025869371 | Eh |
Report data
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