GENERAL INFO
| Title: | Dicloromezotiaz_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352955 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H12Cl3N3O2S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C25 | 1.733139 |
| Cl2 | C26 | 1.732275 |
| Cl3 | C28 | 1.707197 |
| S4 | C28 | 1.718398 |
| S4 | C19 | 1.728583 |
| O5 | C14 | 1.228342 |
| O6 | C15 | 1.218886 |
| N7 | C14 | 1.411203 |
| N7 | C10 | 1.360921 |
| N7 | C12 | 1.473719 |
| N8 | C15 | 1.478268 |
| N8 | C16 | 1.356207 |
| N8 | C10 | 1.361972 |
| N9 | C24 | 1.363701 |
| N9 | C28 | 1.283780 |
| C10 | C13 | 1.415533 |
| C11 | C15 | 1.389896 |
| C11 | C17 | 1.474161 |
| C11 | C14 | 1.409437 |
| C12 | H30 | 1.091269 |
| C12 | H29 | 1.085913 |
| C12 | C19 | 1.492840 |
| C13 | C18 | 1.377600 |
| C13 | C21 | 1.498979 |
| C16 | H31 | 1.077501 |
| C16 | C20 | 1.355266 |
| C17 | C22 | 1.394709 |
| C17 | C23 | 1.393862 |
| C18 | C20 | 1.391998 |
| C18 | H32 | 1.082421 |
| C19 | C24 | 1.359570 |
| C20 | H33 | 1.079428 |
| C21 | H35 | 1.087617 |
| C21 | H36 | 1.088407 |
| C21 | H34 | 1.089415 |
| C22 | C26 | 1.382883 |
| C22 | H37 | 1.081554 |
| C23 | C25 | 1.383780 |
| C23 | H38 | 1.080584 |
| C24 | H39 | 1.081221 |
| C25 | C27 | 1.384780 |
| C26 | C27 | 1.385529 |
| C27 | H40 | 1.081110 |
Solvation input
| CPCM Dielectric | -0.04764191Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2824.90219458 | Eh |
| Nuclear Repulsion | 3135.28552813 | Eh |
| Electronic Energy | -5960.18772270 | Eh |
| One Electron Energy | -10118.37711719 | Eh |
| Two Electron Energy | 4158.18939448 | Eh |
| Potential Energy | -5642.84715817 | Eh |
| Kinetic Energy | 2817.94496359 | Eh |
| Virial Ratio | 2.00246890 | |
| Dispersion correction | -0.022794789 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.00955 | 19.92774 | -4.08182 |
| y | 12.71331 | -11.10547 | 1.60784 |
| z | -25.45181 | 21.27777 | -4.17404 |
| μ [Debye] | 15.39184 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2824.90219458 | Eh |
| Final Single Point Energy | -2824.92498937 | |
| CPCM Dielectric | -0.04764191 | Eh |
| Nuclear Repulsion | 3135.28552813 | Eh |
| Dispersion correction | -0.022794789 | Eh |
Report data
This HTML file
