GENERAL INFO
| Title: | /low-field_CCS Chlorpropamide_C1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495086 |
| 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 | 1.712388 |
| S2 | N6 | 1.714780 |
| S2 | O4 | 1.412334 |
| S2 | C9 | 1.736818 |
| S2 | O3 | 1.434539 |
| O5 | H31 | 0.988279 |
| O5 | C11 | 1.289978 |
| N6 | H22 | 1.009001 |
| N6 | C11 | 1.352920 |
| N7 | C11 | 1.309031 |
| N7 | H23 | 1.007128 |
| N7 | C8 | 1.473551 |
| C8 | H18 | 1.089212 |
| C8 | H19 | 1.087360 |
| C8 | C10 | 1.522468 |
| C9 | C13 | 1.390840 |
| C9 | C12 | 1.391682 |
| C10 | H21 | 1.093518 |
| C10 | H20 | 1.091549 |
| C10 | C14 | 1.522240 |
| C12 | C15 | 1.379424 |
| C12 | H24 | 1.081686 |
| C13 | H25 | 1.081604 |
| C13 | C16 | 1.380892 |
| C14 | H28 | 1.092522 |
| C14 | H27 | 1.088524 |
| C14 | H26 | 1.090937 |
| C15 | C17 | 1.391572 |
| C15 | H29 | 1.080822 |
| C16 | H30 | 1.080824 |
| C16 | C17 | 1.390026 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1582.93252468388687 | Eh |
| Nuclear Repulsion | 1493.32770148048644 | Eh |
| Electronic Energy | -3076.26022273631179 | Eh |
| One Electron Energy | -5118.42509424320815 | Eh |
| Two Electron Energy | 2042.16487150689636 | Eh |
| Potential Energy | -3161.33098986499317 | Eh |
| Kinetic Energy | 1578.39846518110630 | Eh |
| Virial Ratio | 2.00287256963485 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1582.93252468 | Eh |
| Dispersion correction | -0.0138287 | Eh |
| Final Single Point Energy | -1582.9509626 | Eh |
| Nuclear Repulsion | 1493.32770148 | Eh |
Report data
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