GENERAL INFO
| Title: | Dicloromezotiaz_CONF26_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352957 |
| 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 | 1.732271 |
| Cl2 | C26 | 1.731611 |
| Cl3 | C28 | 1.704531 |
| S4 | C28 | 1.716124 |
| S4 | C19 | 1.720061 |
| O5 | C14 | 1.223343 |
| O6 | C15 | 1.219410 |
| N7 | C14 | 1.412448 |
| N7 | C10 | 1.356463 |
| N7 | C12 | 1.467698 |
| N8 | C15 | 1.480351 |
| N8 | C16 | 1.355335 |
| N8 | C10 | 1.359182 |
| N9 | C28 | 1.283348 |
| N9 | C24 | 1.364328 |
| C10 | C13 | 1.414122 |
| C11 | C15 | 1.392528 |
| C11 | C17 | 1.472637 |
| C11 | C14 | 1.416321 |
| C12 | H29 | 1.088327 |
| C12 | C19 | 1.497609 |
| C12 | H30 | 1.083600 |
| C13 | C18 | 1.377163 |
| C13 | C21 | 1.502031 |
| C16 | H31 | 1.077621 |
| C16 | C20 | 1.356833 |
| C17 | C22 | 1.395152 |
| C17 | C23 | 1.394711 |
| C18 | H32 | 1.082769 |
| C18 | C20 | 1.393250 |
| C19 | C24 | 1.358417 |
| C20 | H33 | 1.079479 |
| C21 | H36 | 1.088469 |
| C21 | H35 | 1.090744 |
| C21 | H34 | 1.089107 |
| C22 | H37 | 1.080799 |
| C22 | C26 | 1.382697 |
| C23 | C25 | 1.384010 |
| C23 | H38 | 1.080590 |
| C24 | H39 | 1.081150 |
| C25 | C27 | 1.384900 |
| C26 | C27 | 1.385192 |
| C27 | H40 | 1.081048 |
Solvation input
| CPCM Dielectric | -0.05069341Eh |
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 | -2824.89948219 | Eh |
| Nuclear Repulsion | 3165.26212316 | Eh |
| Electronic Energy | -5990.16160535 | Eh |
| One Electron Energy | -10178.95449027 | Eh |
| Two Electron Energy | 4188.79288493 | Eh |
| Potential Energy | -5642.84754525 | Eh |
| Kinetic Energy | 2817.94806305 | Eh |
| Virial Ratio | 2.00246684 | |
| Dispersion correction | -0.022960694 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.20625 | 17.53655 | -4.66970 |
| y | 4.10015 | -3.96817 | 0.13198 |
| z | -33.97891 | 28.79573 | -5.18318 |
| μ [Debye] | 17.73600 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2824.89948219 | Eh |
| Final Single Point Energy | -2824.92244289 | |
| CPCM Dielectric | -0.05069341 | Eh |
| Nuclear Repulsion | 3165.26212316 | Eh |
| Dispersion correction | -0.022960694 | Eh |
Report data
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