GENERAL INFO
| Title: | /low-field_CCS SChlormezanone_C1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495181 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C11H13ClNO3S |
| 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 | 1.718728 |
| S2 | O3 | 1.575288 |
| S2 | O4 | 1.573414 |
| S2 | C8 | 1.793070 |
| O3 | H30 | 0.966702 |
| O4 | C7 | 1.500183 |
| O5 | C11 | 1.200101 |
| N6 | C11 | 1.399194 |
| N6 | C12 | 1.464694 |
| N6 | C7 | 1.435897 |
| C7 | H18 | 1.089460 |
| C7 | C10 | 1.505452 |
| C8 | C9 | 1.529579 |
| C8 | H20 | 1.090286 |
| C8 | H19 | 1.091201 |
| C9 | C11 | 1.520966 |
| C9 | H21 | 1.087075 |
| C9 | H22 | 1.089282 |
| C10 | C13 | 1.392600 |
| C10 | C14 | 1.388481 |
| C12 | H24 | 1.088299 |
| C12 | H25 | 1.084973 |
| C12 | H23 | 1.091014 |
| C13 | C15 | 1.380758 |
| C13 | H26 | 1.082671 |
| C14 | H27 | 1.082807 |
| C14 | C16 | 1.385332 |
| C15 | C17 | 1.389480 |
| C15 | H28 | 1.081047 |
| C16 | H29 | 1.080971 |
| C16 | C17 | 1.385135 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1565.61298127162195 | Eh |
| Nuclear Repulsion | 1548.75692836308622 | Eh |
| Electronic Energy | -3114.36990822581220 | Eh |
| One Electron Energy | -5206.24784039311544 | Eh |
| Two Electron Energy | 2091.87793216730324 | Eh |
| Potential Energy | -3126.96285221685912 | Eh |
| Kinetic Energy | 1561.34987094523717 | Eh |
| Virial Ratio | 2.00273040040911 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1565.61298127 | Eh |
| Dispersion correction | -0.01580706 | Eh |
| Final Single Point Energy | -1565.63667882 | Eh |
| Nuclear Repulsion | 1548.75692836 | Eh |
Report data
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