GENERAL INFO
| Title: | /low-field_CCS Chlorpropamide_C26 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495131 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C10H14ClN2O3S |
| Calculation type: | Geometry optimization |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C17 | 1.712991 |
| S2 | C9 | 1.740701 |
| S2 | O3 | 1.413747 |
| S2 | O4 | 1.425292 |
| S2 | N6 | 1.725682 |
| O5 | C11 | 1.310032 |
| O5 | H31 | 0.961441 |
| N6 | H22 | 1.009505 |
| N6 | C11 | 1.347130 |
| N7 | H23 | 1.015249 |
| N7 | C11 | 1.298361 |
| N7 | C8 | 1.469778 |
| C8 | H19 | 1.088861 |
| C8 | H18 | 1.087237 |
| C8 | C10 | 1.523356 |
| C9 | C12 | 1.391637 |
| C9 | C13 | 1.390088 |
| C10 | C14 | 1.522354 |
| C10 | H21 | 1.091274 |
| C10 | H20 | 1.093503 |
| C12 | H24 | 1.081985 |
| C12 | C15 | 1.379742 |
| C13 | H25 | 1.081208 |
| C13 | C16 | 1.381399 |
| C14 | H28 | 1.088792 |
| C14 | H26 | 1.091149 |
| C14 | H27 | 1.093290 |
| C15 | C17 | 1.391468 |
| C15 | H29 | 1.080888 |
| C16 | C17 | 1.389608 |
| C16 | H30 | 1.080851 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1582.92506487448327 | Eh |
| Nuclear Repulsion | 1532.25748659387637 | Eh |
| Electronic Energy | -3115.18255279800496 | Eh |
| One Electron Energy | -5196.15381124962914 | Eh |
| Two Electron Energy | 2080.97125845162418 | Eh |
| Potential Energy | -3161.33963948762357 | Eh |
| Kinetic Energy | 1578.41457461314053 | Eh |
| Virial Ratio | 2.00285760809225 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1582.92506487 | Eh |
| Dispersion correction | -0.01631907 | Eh |
| Final Single Point Energy | -1582.94580911 | Eh |
| Nuclear Repulsion | 1532.25748659 | Eh |
Report data
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