GENERAL INFO
| Title: | Dicloromezotiaz_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352967 |
| 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 | 1.732501 |
| Cl2 | C26 | 1.732405 |
| Cl3 | C28 | 1.703688 |
| S4 | C28 | 1.721999 |
| S4 | C19 | 1.726198 |
| O5 | C14 | 1.223116 |
| O6 | C15 | 1.219962 |
| N7 | C14 | 1.418719 |
| N7 | C12 | 1.459052 |
| N7 | C10 | 1.361093 |
| N8 | C16 | 1.356888 |
| N8 | C15 | 1.479451 |
| N8 | C10 | 1.362737 |
| N9 | C24 | 1.367303 |
| N9 | C28 | 1.279767 |
| C10 | C13 | 1.420715 |
| C11 | C17 | 1.473043 |
| C11 | C15 | 1.388300 |
| C11 | C14 | 1.413545 |
| C12 | C19 | 1.495219 |
| C12 | H29 | 1.090384 |
| C12 | H30 | 1.085356 |
| C13 | C21 | 1.504440 |
| C13 | C18 | 1.377693 |
| C16 | H31 | 1.077161 |
| C16 | C20 | 1.354064 |
| C17 | C23 | 1.394563 |
| C17 | C22 | 1.395691 |
| C18 | H32 | 1.082486 |
| C18 | C20 | 1.391595 |
| C19 | C24 | 1.357017 |
| C20 | H33 | 1.079438 |
| C21 | H34 | 1.086893 |
| C21 | H36 | 1.088772 |
| C21 | H35 | 1.090799 |
| C22 | H37 | 1.081048 |
| C22 | C26 | 1.382764 |
| C23 | H38 | 1.080592 |
| C23 | C25 | 1.383809 |
| C24 | H39 | 1.080634 |
| C25 | C27 | 1.384613 |
| C26 | C27 | 1.385531 |
| C27 | H40 | 1.081092 |
Solvation input
| CPCM Dielectric | -0.04938370Eh |
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 | -2824.90164863 | Eh |
| Nuclear Repulsion | 3116.33600145 | Eh |
| Electronic Energy | -5941.23765009 | Eh |
| One Electron Energy | -10080.23023971 | Eh |
| Two Electron Energy | 4138.99258962 | Eh |
| Potential Energy | -5642.82420024 | Eh |
| Kinetic Energy | 2817.92255161 | Eh |
| Virial Ratio | 2.00247668 | |
| Dispersion correction | -0.023293754 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.78271 | 13.81040 | -4.97231 |
| y | 12.83956 | -11.44588 | 1.39368 |
| z | -22.79175 | 18.76267 | -4.02907 |
| μ [Debye] | 16.64822 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2824.90164863 | Eh |
| Final Single Point Energy | -2824.92494239 | |
| CPCM Dielectric | -0.0493837 | Eh |
| Nuclear Repulsion | 3116.33600145 | Eh |
| Dispersion correction | -0.023293754 | Eh |
Report data
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