GENERAL INFO
| Title: | Dicloromezotiaz_CONF20_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352959 |
| 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 | 1.732256 |
| Cl2 | C26 | 1.732751 |
| Cl3 | C28 | 1.706055 |
| S4 | C28 | 1.717547 |
| S4 | C19 | 1.728344 |
| O5 | C14 | 1.228010 |
| O6 | C15 | 1.218844 |
| N7 | C14 | 1.409226 |
| N7 | C12 | 1.471242 |
| N7 | C10 | 1.357480 |
| N8 | C15 | 1.478957 |
| N8 | C16 | 1.355436 |
| N8 | C10 | 1.360342 |
| N9 | C24 | 1.363698 |
| N9 | C28 | 1.284107 |
| C10 | C13 | 1.414762 |
| C11 | C15 | 1.392711 |
| C11 | C17 | 1.473177 |
| C11 | C14 | 1.413450 |
| C12 | H29 | 1.087529 |
| C12 | C19 | 1.492359 |
| C12 | H30 | 1.081345 |
| C13 | C18 | 1.377530 |
| C13 | C21 | 1.501968 |
| C16 | H31 | 1.077554 |
| C16 | C20 | 1.356635 |
| C17 | C23 | 1.395188 |
| C17 | C22 | 1.394708 |
| C18 | H32 | 1.082734 |
| C18 | C20 | 1.392874 |
| C19 | C24 | 1.359211 |
| C20 | H33 | 1.079436 |
| C21 | H35 | 1.088712 |
| C21 | H36 | 1.089135 |
| C21 | H34 | 1.091040 |
| C22 | C26 | 1.384242 |
| C22 | H37 | 1.080714 |
| C23 | H38 | 1.081062 |
| C23 | C25 | 1.382933 |
| C24 | H39 | 1.081444 |
| C25 | C27 | 1.385323 |
| C26 | C27 | 1.384918 |
| C27 | H40 | 1.081123 |
Solvation input
| CPCM Dielectric | -0.04825384Eh |
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 | -2824.90206111 | Eh |
| Nuclear Repulsion | 3176.09002210 | Eh |
| Electronic Energy | -6000.99208321 | Eh |
| One Electron Energy | -10200.39245187 | Eh |
| Two Electron Energy | 4199.40036866 | Eh |
| Potential Energy | -5642.84254995 | Eh |
| Kinetic Energy | 2817.94048883 | Eh |
| Virial Ratio | 2.00247045 | |
| Dispersion correction | -0.022714453 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.93934 | 19.67143 | -4.26791 |
| y | -1.31879 | 1.23229 | -0.08649 |
| z | -33.42921 | 28.38645 | -5.04276 |
| μ [Debye] | 16.79358 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2824.90206111 | Eh |
| Final Single Point Energy | -2824.92477556 | |
| CPCM Dielectric | -0.04825384 | Eh |
| Nuclear Repulsion | 3176.0900221 | Eh |
| Dispersion correction | -0.022714453 | Eh |
Report data
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