GENERAL INFO
| Title: | Diafenthiuron_CONF14_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/342963 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C23H32N2OS |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C18 | 1.685757 |
| O2 | C22 | 1.373831 |
| O2 | C13 | 1.368878 |
| N3 | C18 | 1.353214 |
| N3 | H32 | 1.007995 |
| N3 | C7 | 1.418105 |
| N4 | H45 | 1.011696 |
| N4 | C18 | 1.333024 |
| N4 | C10 | 1.471600 |
| C5 | C8 | 1.517313 |
| C5 | C7 | 1.403282 |
| C5 | C11 | 1.389102 |
| C6 | C12 | 1.390709 |
| C6 | C7 | 1.401509 |
| C6 | C9 | 1.512936 |
| C8 | C15 | 1.528753 |
| C8 | H28 | 1.093189 |
| C8 | C14 | 1.528277 |
| C9 | C17 | 1.527765 |
| C9 | C16 | 1.527995 |
| C9 | H29 | 1.090337 |
| C10 | C19 | 1.526828 |
| C10 | C20 | 1.527479 |
| C10 | C21 | 1.526327 |
| C11 | C13 | 1.387573 |
| C11 | H30 | 1.083072 |
| C12 | C13 | 1.381785 |
| C12 | H31 | 1.083629 |
| C14 | H33 | 1.091173 |
| C14 | H35 | 1.090490 |
| C14 | H34 | 1.089702 |
| C15 | H37 | 1.090742 |
| C15 | H36 | 1.091259 |
| C15 | H38 | 1.089234 |
| C16 | H40 | 1.090711 |
| C16 | H39 | 1.091157 |
| C16 | H41 | 1.091501 |
| C17 | H44 | 1.090934 |
| C17 | H43 | 1.091117 |
| C17 | H42 | 1.091402 |
| C19 | H48 | 1.091629 |
| C19 | H46 | 1.091089 |
| C19 | H47 | 1.087869 |
| C20 | H51 | 1.089408 |
| C20 | H49 | 1.092063 |
| C20 | H50 | 1.092272 |
| C21 | H53 | 1.091907 |
| C21 | H54 | 1.088213 |
| C21 | H52 | 1.091034 |
| C22 | C23 | 1.389759 |
| C22 | C24 | 1.387097 |
| C23 | C25 | 1.387281 |
| C23 | H55 | 1.082620 |
| C24 | C26 | 1.388127 |
| C24 | H56 | 1.082561 |
| C25 | C27 | 1.388854 |
| C25 | H57 | 1.082086 |
| C26 | H58 | 1.082078 |
| C26 | C27 | 1.387876 |
| C27 | H59 | 1.081766 |
Solvation input
| CPCM Dielectric | -0.03152621Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1478.77791469 | Eh |
| Nuclear Repulsion | 2745.51057888 | Eh |
| Electronic Energy | -4224.28849357 | Eh |
| One Electron Energy | -7473.70577598 | Eh |
| Two Electron Energy | 3249.41728240 | Eh |
| Potential Energy | -2951.79560629 | Eh |
| Kinetic Energy | 1473.01769160 | Eh |
| Virial Ratio | 2.00391049 | |
| Dispersion correction | -0.035334867 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.20749 | 18.78307 | 2.57558 |
| y | 2.80315 | -2.74702 | 0.05613 |
| z | 9.29493 | -7.87552 | 1.41941 |
| μ [Debye] | 7.47629 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1478.77791469 | Eh |
| Final Single Point Energy | -1478.81324956 | |
| CPCM Dielectric | -0.03152621 | Eh |
| Nuclear Repulsion | 2745.51057888 | Eh |
| Dispersion correction | -0.035334867 | Eh |
Report data
This HTML file
