GENERAL INFO
| Title: | /low-field_CCS Chlorpropamide_C15 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495130 |
| 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 | 1.712955 |
| S2 | N6 | 1.727497 |
| S2 | O3 | 1.413955 |
| S2 | C9 | 1.739007 |
| S2 | O4 | 1.425769 |
| O5 | H31 | 0.961296 |
| O5 | C11 | 1.310843 |
| N6 | H22 | 1.009455 |
| N6 | C11 | 1.348637 |
| N7 | C8 | 1.471027 |
| N7 | H23 | 1.015515 |
| N7 | C11 | 1.297841 |
| C8 | C10 | 1.523130 |
| C8 | H19 | 1.087432 |
| C8 | H18 | 1.089353 |
| C9 | C13 | 1.391134 |
| C9 | C12 | 1.390815 |
| C10 | H21 | 1.093046 |
| C10 | H20 | 1.091460 |
| C10 | C14 | 1.521989 |
| C12 | C15 | 1.380483 |
| C12 | H24 | 1.081320 |
| C13 | H25 | 1.081721 |
| C13 | C16 | 1.380394 |
| C14 | H26 | 1.092218 |
| C14 | H28 | 1.088516 |
| C14 | H27 | 1.091132 |
| C15 | H29 | 1.080831 |
| C15 | C17 | 1.390589 |
| C16 | H30 | 1.080855 |
| C16 | C17 | 1.390527 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1582.92474581737974 | Eh |
| Nuclear Repulsion | 1505.33337206737360 | Eh |
| Electronic Energy | -3088.25811808813341 | Eh |
| One Electron Energy | -5142.72349933656460 | Eh |
| Two Electron Energy | 2054.46538124843119 | Eh |
| Potential Energy | -3161.34255382947140 | Eh |
| Kinetic Energy | 1578.41780801209143 | Eh |
| Virial Ratio | 2.00285535159475 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1582.92474582 | Eh |
| Dispersion correction | -0.01435451 | Eh |
| Final Single Point Energy | -1582.94488885 | Eh |
| Nuclear Repulsion | 1505.33337207 | Eh |
Report data
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