GENERAL INFO
| Title: | Dicloromezotiaz_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352956 |
| 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 | 1.732588 |
| Cl2 | C26 | 1.732705 |
| Cl3 | C28 | 1.703357 |
| S4 | C28 | 1.720689 |
| S4 | C19 | 1.728367 |
| O5 | C14 | 1.223596 |
| O6 | C15 | 1.218977 |
| N7 | C14 | 1.419587 |
| N7 | C12 | 1.466716 |
| N7 | C10 | 1.360942 |
| N8 | C16 | 1.353716 |
| N8 | C15 | 1.480104 |
| N8 | C10 | 1.358420 |
| N9 | C28 | 1.281639 |
| N9 | C24 | 1.365785 |
| C10 | C13 | 1.411484 |
| C11 | C17 | 1.475392 |
| C11 | C14 | 1.415311 |
| C11 | C15 | 1.391804 |
| C12 | C19 | 1.491014 |
| C12 | H29 | 1.088365 |
| C12 | H30 | 1.087435 |
| C13 | C18 | 1.379298 |
| C13 | C21 | 1.499913 |
| C16 | H31 | 1.077738 |
| C16 | C20 | 1.358061 |
| C17 | C23 | 1.394354 |
| C17 | C22 | 1.394672 |
| C18 | H32 | 1.082522 |
| C18 | C20 | 1.392141 |
| C19 | C24 | 1.357297 |
| C20 | H33 | 1.079600 |
| C21 | H34 | 1.088913 |
| C21 | H35 | 1.088812 |
| C21 | H36 | 1.089330 |
| C22 | C26 | 1.383684 |
| C22 | H37 | 1.081730 |
| C23 | C25 | 1.383742 |
| C23 | H38 | 1.080795 |
| C24 | H39 | 1.081278 |
| C25 | C27 | 1.385087 |
| C26 | C27 | 1.384985 |
| C27 | H40 | 1.081161 |
Solvation input
| CPCM Dielectric | -0.04675974Eh |
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 | -2824.89943271 | Eh |
| Nuclear Repulsion | 3175.43946737 | Eh |
| Electronic Energy | -6000.33890008 | Eh |
| One Electron Energy | -10198.00470373 | Eh |
| Two Electron Energy | 4197.66580365 | Eh |
| Potential Energy | -5642.83486518 | Eh |
| Kinetic Energy | 2817.93543247 | Eh |
| Virial Ratio | 2.00247131 | |
| Dispersion correction | -0.024232286 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.17630 | 16.58445 | -4.59186 |
| y | -10.49001 | 10.17052 | -0.31950 |
| z | -20.99263 | 17.79323 | -3.19941 |
| μ [Debye] | 14.24845 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2824.89943271 | Eh |
| Final Single Point Energy | -2824.923665 | |
| CPCM Dielectric | -0.04675974 | Eh |
| Nuclear Repulsion | 3175.43946737 | Eh |
| Dispersion correction | -0.024232286 | Eh |
Report data
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