GENERAL INFO
| Title: | Dicloromezotiaz_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352965 |
| 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 | 1.732508 |
| Cl2 | C26 | 1.732436 |
| Cl3 | C28 | 1.707673 |
| S4 | C28 | 1.718102 |
| S4 | C19 | 1.727611 |
| O5 | C14 | 1.227980 |
| O6 | C15 | 1.219219 |
| N7 | C14 | 1.409536 |
| N7 | C10 | 1.360524 |
| N7 | C12 | 1.472849 |
| N8 | C15 | 1.478258 |
| N8 | C16 | 1.356271 |
| N8 | C10 | 1.361255 |
| N9 | C24 | 1.364181 |
| N9 | C28 | 1.283650 |
| C10 | C13 | 1.415380 |
| C11 | C14 | 1.411395 |
| C11 | C17 | 1.473431 |
| C11 | C15 | 1.390118 |
| C12 | H30 | 1.086130 |
| C12 | H29 | 1.090678 |
| C12 | C19 | 1.491913 |
| C13 | C21 | 1.499233 |
| C13 | C18 | 1.377232 |
| C16 | H31 | 1.077294 |
| C16 | C20 | 1.355536 |
| C17 | C22 | 1.394295 |
| C17 | C23 | 1.394852 |
| C18 | H32 | 1.082540 |
| C18 | C20 | 1.392533 |
| C19 | C24 | 1.359218 |
| C20 | H33 | 1.079432 |
| C21 | H36 | 1.089429 |
| C21 | H35 | 1.087559 |
| C21 | H34 | 1.088804 |
| C22 | H37 | 1.080840 |
| C22 | C26 | 1.383717 |
| C23 | C25 | 1.383268 |
| C23 | H38 | 1.081188 |
| C24 | H39 | 1.081195 |
| C25 | C27 | 1.385544 |
| C26 | C27 | 1.384844 |
| C27 | H40 | 1.081063 |
Solvation input
| CPCM Dielectric | -0.04767541Eh |
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 | -2824.90266528 | Eh |
| Nuclear Repulsion | 3144.05771826 | Eh |
| Electronic Energy | -5968.96038354 | Eh |
| One Electron Energy | -10135.86442958 | Eh |
| Two Electron Energy | 4166.90404604 | Eh |
| Potential Energy | -5642.84743567 | Eh |
| Kinetic Energy | 2817.94477039 | Eh |
| Virial Ratio | 2.00246914 | |
| Dispersion correction | -0.022977943 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.51410 | 19.35384 | -4.16026 |
| y | 1.19644 | -0.73514 | 0.46130 |
| z | -28.68072 | 24.23800 | -4.44272 |
| μ [Debye] | 15.51502 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2824.90266528 | Eh |
| Final Single Point Energy | -2824.92564322 | |
| CPCM Dielectric | -0.04767541 | Eh |
| Nuclear Repulsion | 3144.05771826 | Eh |
| Dispersion correction | -0.022977943 | Eh |
Report data
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