GENERAL INFO
| Title: | Dicloromezotiaz_CONF19_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352961 |
| 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 | 1.732431 |
| Cl2 | C26 | 1.732395 |
| Cl3 | C28 | 1.705929 |
| S4 | C19 | 1.728368 |
| S4 | C28 | 1.716659 |
| O5 | C14 | 1.227957 |
| O6 | C15 | 1.218912 |
| N7 | C14 | 1.409413 |
| N7 | C10 | 1.356838 |
| N7 | C12 | 1.471853 |
| N8 | C15 | 1.478735 |
| N8 | C16 | 1.355312 |
| N8 | C10 | 1.360002 |
| N9 | C28 | 1.284378 |
| N9 | C24 | 1.363371 |
| C10 | C13 | 1.414661 |
| C11 | C14 | 1.412190 |
| C11 | C17 | 1.474866 |
| C11 | C15 | 1.392894 |
| C12 | H30 | 1.087599 |
| C12 | H29 | 1.082075 |
| C12 | C19 | 1.493877 |
| C13 | C21 | 1.502251 |
| C13 | C18 | 1.377403 |
| C16 | H31 | 1.077705 |
| C16 | C20 | 1.356950 |
| C17 | C22 | 1.394586 |
| C17 | C23 | 1.394330 |
| C18 | C20 | 1.393000 |
| C18 | H32 | 1.082729 |
| C19 | C24 | 1.359532 |
| C20 | H33 | 1.079498 |
| C21 | H35 | 1.090973 |
| C21 | H36 | 1.089190 |
| C21 | H34 | 1.088503 |
| C22 | H37 | 1.081547 |
| C22 | C26 | 1.383703 |
| C23 | C25 | 1.383587 |
| C23 | H38 | 1.080653 |
| C24 | H39 | 1.081507 |
| C25 | C27 | 1.385011 |
| C26 | C27 | 1.384981 |
| C27 | H40 | 1.081095 |
Solvation input
| CPCM Dielectric | -0.04883655Eh |
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 | -2824.90140577 | Eh |
| Nuclear Repulsion | 3189.30500682 | Eh |
| Electronic Energy | -6014.20641259 | Eh |
| One Electron Energy | -10226.77234353 | Eh |
| Two Electron Energy | 4212.56593094 | Eh |
| Potential Energy | -5642.84042770 | Eh |
| Kinetic Energy | 2817.93902192 | Eh |
| Virial Ratio | 2.00247074 | |
| Dispersion correction | -0.023221231 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.17968 | 20.75711 | -4.42257 |
| y | 12.57018 | -10.77304 | 1.79714 |
| z | -30.63694 | 25.99339 | -4.64355 |
| μ [Debye] | 16.92757 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2824.90140577 | Eh |
| Final Single Point Energy | -2824.924627 | |
| CPCM Dielectric | -0.04883655 | Eh |
| Nuclear Repulsion | 3189.30500682 | Eh |
| Dispersion correction | -0.023221231 | Eh |
Report data
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