GENERAL INFO
| Title: | Dicloromezotiaz_CONF16_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352963 |
| 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 | 1.732345 |
| Cl2 | C26 | 1.731944 |
| Cl3 | C28 | 1.703414 |
| S4 | C19 | 1.728283 |
| S4 | C28 | 1.718055 |
| O5 | C14 | 1.223672 |
| O6 | C15 | 1.219228 |
| N7 | C14 | 1.416133 |
| N7 | C10 | 1.359058 |
| N7 | C12 | 1.472346 |
| N8 | C16 | 1.354166 |
| N8 | C15 | 1.480350 |
| N8 | C10 | 1.359139 |
| N9 | C24 | 1.365087 |
| N9 | C28 | 1.282031 |
| C10 | C13 | 1.412854 |
| C11 | C14 | 1.414417 |
| C11 | C15 | 1.391533 |
| C11 | C17 | 1.474630 |
| C12 | C19 | 1.492021 |
| C12 | H29 | 1.082387 |
| C12 | H30 | 1.086761 |
| C13 | C21 | 1.501125 |
| C13 | C18 | 1.378214 |
| C16 | H31 | 1.077708 |
| C16 | C20 | 1.357888 |
| C17 | C22 | 1.394458 |
| C17 | C23 | 1.393903 |
| C18 | H32 | 1.082746 |
| C18 | C20 | 1.392540 |
| C19 | C24 | 1.357588 |
| C20 | H33 | 1.079514 |
| C21 | H35 | 1.088854 |
| C21 | H34 | 1.089229 |
| C21 | H36 | 1.091272 |
| C22 | C26 | 1.383129 |
| C22 | H37 | 1.081080 |
| C23 | H38 | 1.081476 |
| C23 | C25 | 1.384161 |
| C24 | H39 | 1.080364 |
| C25 | C27 | 1.384923 |
| C26 | C27 | 1.385348 |
| C27 | H40 | 1.081022 |
Solvation input
| CPCM Dielectric | -0.04954291Eh |
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 | -2824.90012098 | Eh |
| Nuclear Repulsion | 3201.00292418 | Eh |
| Electronic Energy | -6025.90304516 | Eh |
| One Electron Energy | -10250.15704222 | Eh |
| Two Electron Energy | 4224.25399706 | Eh |
| Potential Energy | -5642.84615900 | Eh |
| Kinetic Energy | 2817.94603801 | Eh |
| Virial Ratio | 2.00246778 | |
| Dispersion correction | -0.024125071 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.98293 | 18.56381 | -5.41912 |
| y | 26.15315 | -22.66651 | 3.48663 |
| z | -8.00638 | 5.23661 | -2.76978 |
| μ [Debye] | 17.82798 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2824.90012098 | Eh |
| Final Single Point Energy | -2824.92424605 | |
| CPCM Dielectric | -0.04954291 | Eh |
| Nuclear Repulsion | 3201.00292418 | Eh |
| Dispersion correction | -0.024125071 | Eh |
Report data
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