GENERAL INFO
| Title: | /low-field_CCS Chlorpropamide_C10 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495129 |
| 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 | 1.712440 |
| S2 | N6 | 1.715072 |
| S2 | O4 | 1.412177 |
| S2 | C9 | 1.737028 |
| S2 | O3 | 1.434427 |
| O5 | C11 | 1.290391 |
| O5 | H31 | 0.988276 |
| N6 | H22 | 1.009104 |
| N6 | C11 | 1.352213 |
| N7 | C8 | 1.472568 |
| N7 | C11 | 1.308917 |
| N7 | H23 | 1.006492 |
| C8 | H19 | 1.089593 |
| C8 | H18 | 1.088495 |
| C8 | C10 | 1.521815 |
| C9 | C12 | 1.390820 |
| C9 | C13 | 1.391640 |
| C10 | C14 | 1.522874 |
| C10 | H21 | 1.092965 |
| C10 | H20 | 1.092566 |
| C12 | H24 | 1.081620 |
| C12 | C15 | 1.380939 |
| C13 | C16 | 1.379464 |
| C13 | H25 | 1.081665 |
| C14 | H27 | 1.090927 |
| C14 | H26 | 1.088441 |
| C14 | H28 | 1.090859 |
| C15 | H29 | 1.080840 |
| C15 | C17 | 1.390008 |
| C16 | C17 | 1.391530 |
| C16 | H30 | 1.080814 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1582.93283714970994 | Eh |
| Nuclear Repulsion | 1477.55438028833396 | Eh |
| Electronic Energy | -3060.48722355752761 | Eh |
| One Electron Energy | -5086.94109889452920 | Eh |
| Two Electron Energy | 2026.45387533700159 | Eh |
| Potential Energy | -3161.32405255878166 | Eh |
| Kinetic Energy | 1578.39121540907149 | Eh |
| Virial Ratio | 2.00287737393385 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1582.93283715 | Eh |
| Dispersion correction | -0.01323072 | Eh |
| Final Single Point Energy | -1582.95066988 | Eh |
| Nuclear Repulsion | 1477.55438029 | Eh |
Report data
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