GENERAL INFO
| Title: | Dicloromezotiaz_CONF11_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352966 |
| 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 | 1.732603 |
| Cl2 | C26 | 1.732391 |
| Cl3 | C28 | 1.703891 |
| S4 | C19 | 1.726462 |
| S4 | C28 | 1.721874 |
| O5 | C14 | 1.223475 |
| O6 | C15 | 1.220055 |
| N7 | C14 | 1.419358 |
| N7 | C10 | 1.361284 |
| N7 | C12 | 1.460566 |
| N8 | C15 | 1.479001 |
| N8 | C16 | 1.356427 |
| N8 | C10 | 1.361891 |
| N9 | C28 | 1.279573 |
| N9 | C24 | 1.367169 |
| C10 | C13 | 1.419294 |
| C11 | C14 | 1.412745 |
| C11 | C17 | 1.475449 |
| C11 | C15 | 1.388245 |
| C12 | H30 | 1.091217 |
| C12 | H29 | 1.086597 |
| C12 | C19 | 1.495107 |
| C13 | C18 | 1.377766 |
| C13 | C21 | 1.502736 |
| C16 | H31 | 1.077259 |
| C16 | C20 | 1.354677 |
| C17 | C22 | 1.394497 |
| C17 | C23 | 1.394327 |
| C18 | H32 | 1.082445 |
| C18 | C20 | 1.391871 |
| C19 | C24 | 1.356668 |
| C20 | H33 | 1.079360 |
| C21 | H36 | 1.086703 |
| C21 | H34 | 1.088571 |
| C21 | H35 | 1.089821 |
| C22 | C26 | 1.383733 |
| C22 | H37 | 1.081612 |
| C23 | C25 | 1.383948 |
| C23 | H38 | 1.080765 |
| C24 | H39 | 1.080371 |
| C25 | C27 | 1.384969 |
| C26 | C27 | 1.385101 |
| C27 | H40 | 1.081084 |
Solvation input
| CPCM Dielectric | -0.05002480Eh |
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 | -2824.90114870 | Eh |
| Nuclear Repulsion | 3104.09503683 | Eh |
| Electronic Energy | -5928.99618553 | Eh |
| One Electron Energy | -10055.74595049 | Eh |
| Two Electron Energy | 4126.74976496 | Eh |
| Potential Energy | -5642.81733117 | Eh |
| Kinetic Energy | 2817.91618247 | Eh |
| Virial Ratio | 2.00247877 | |
| Dispersion correction | -0.023217153 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.92465 | 13.05124 | -4.87341 |
| y | 10.25322 | -8.08711 | 2.16611 |
| z | -23.65624 | 20.01164 | -3.64460 |
| μ [Debye] | 16.41877 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2824.9011487 | Eh |
| Final Single Point Energy | -2824.92436585 | |
| CPCM Dielectric | -0.0500248 | Eh |
| Nuclear Repulsion | 3104.09503683 | Eh |
| Dispersion correction | -0.023217153 | Eh |
Report data
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