GENERAL INFO
| Title: | /low-field_CCS SChlormezanone_C4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495183 |
| 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 | 1.718108 |
| S2 | O4 | 1.552478 |
| S2 | O3 | 1.564872 |
| S2 | C8 | 1.803649 |
| O3 | H30 | 0.983727 |
| O4 | C7 | 1.525922 |
| O5 | C11 | 1.216278 |
| N6 | C7 | 1.420379 |
| N6 | C11 | 1.371311 |
| N6 | C12 | 1.465125 |
| C7 | C10 | 1.496938 |
| C7 | H18 | 1.085617 |
| C8 | H19 | 1.091159 |
| C8 | H20 | 1.091269 |
| C8 | C9 | 1.542133 |
| C9 | C11 | 1.520029 |
| C9 | H21 | 1.087137 |
| C9 | H22 | 1.086495 |
| C10 | C13 | 1.389303 |
| C10 | C14 | 1.389304 |
| C12 | H25 | 1.085134 |
| C12 | H24 | 1.091662 |
| C12 | H23 | 1.084322 |
| C13 | H26 | 1.081729 |
| C13 | C15 | 1.382507 |
| C14 | C16 | 1.383201 |
| C14 | H27 | 1.083856 |
| C15 | C17 | 1.388294 |
| C15 | H28 | 1.081017 |
| C16 | H29 | 1.080938 |
| C16 | C17 | 1.387116 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1565.61933323026096 | Eh |
| Nuclear Repulsion | 1530.38307941477524 | Eh |
| Electronic Energy | -3096.00241032645090 | Eh |
| One Electron Energy | -5169.05574060824438 | Eh |
| Two Electron Energy | 2073.05333028179348 | Eh |
| Potential Energy | -3126.83413904530516 | Eh |
| Kinetic Energy | 1561.21480581504397 | Eh |
| Virial Ratio | 2.00282121806609 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1565.61933323 | Eh |
| Dispersion correction | -0.01650348 | Eh |
| Final Single Point Energy | -1565.64197842 | Eh |
| Nuclear Repulsion | 1530.38307941 | Eh |
Report data
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