GENERAL INFO
| Title: | Dicloromezotiaz_CONF22_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352958 |
| 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 | 1.732693 |
| Cl2 | C26 | 1.732631 |
| Cl3 | C28 | 1.704176 |
| S4 | C19 | 1.720925 |
| S4 | C28 | 1.716886 |
| O5 | C14 | 1.223267 |
| O6 | C15 | 1.219216 |
| N7 | C14 | 1.414771 |
| N7 | C10 | 1.356095 |
| N7 | C12 | 1.469640 |
| N8 | C15 | 1.479933 |
| N8 | C16 | 1.354960 |
| N8 | C10 | 1.358859 |
| N9 | C28 | 1.283041 |
| N9 | C24 | 1.364493 |
| C10 | C13 | 1.413600 |
| C11 | C17 | 1.474354 |
| C11 | C14 | 1.414176 |
| C11 | C15 | 1.392185 |
| C12 | H30 | 1.087889 |
| C12 | H29 | 1.084114 |
| C12 | C19 | 1.498224 |
| C13 | C21 | 1.501540 |
| C13 | C18 | 1.377101 |
| C16 | H31 | 1.077785 |
| C16 | C20 | 1.357124 |
| C17 | C22 | 1.394164 |
| C17 | C23 | 1.394719 |
| C18 | C20 | 1.393481 |
| C18 | H32 | 1.082818 |
| C19 | C24 | 1.358208 |
| C20 | H33 | 1.079523 |
| C21 | H36 | 1.090715 |
| C21 | H34 | 1.089125 |
| C21 | H35 | 1.088368 |
| C22 | C26 | 1.383601 |
| C22 | H37 | 1.081366 |
| C23 | C25 | 1.383460 |
| C23 | H38 | 1.081198 |
| C24 | H39 | 1.081078 |
| C25 | C27 | 1.385276 |
| C26 | C27 | 1.384743 |
| C27 | H40 | 1.081132 |
Solvation input
| CPCM Dielectric | -0.05133186Eh |
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 | -2824.89903125 | Eh |
| Nuclear Repulsion | 3195.04571520 | Eh |
| Electronic Energy | -6019.94474645 | Eh |
| One Electron Energy | -10238.51839635 | Eh |
| Two Electron Energy | 4218.57364990 | Eh |
| Potential Energy | -5642.84318870 | Eh |
| Kinetic Energy | 2817.94415745 | Eh |
| Virial Ratio | 2.00246807 | |
| Dispersion correction | -0.023916537 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.55790 | 18.67896 | -4.87894 |
| y | 11.24542 | -9.39505 | 1.85037 |
| z | -32.25232 | 27.58316 | -4.66916 |
| μ [Debye] | 17.79786 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2824.89903125 | Eh |
| Final Single Point Energy | -2824.92294779 | |
| CPCM Dielectric | -0.05133186 | Eh |
| Nuclear Repulsion | 3195.0457152 | Eh |
| Dispersion correction | -0.023916537 | Eh |
Report data
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