GENERAL INFO
| Title: | /low-field_CCS SChlormezanone_C2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495182 |
| 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 | 1.717317 |
| S2 | O4 | 1.534340 |
| S2 | O3 | 1.588554 |
| S2 | C8 | 1.780752 |
| O3 | H30 | 0.965622 |
| O4 | C7 | 1.579090 |
| O5 | C11 | 1.201665 |
| N6 | C11 | 1.391161 |
| N6 | C12 | 1.467801 |
| N6 | C7 | 1.397460 |
| C7 | H18 | 1.086003 |
| C7 | C10 | 1.504216 |
| C8 | H19 | 1.092134 |
| C8 | C9 | 1.525680 |
| C8 | H20 | 1.091382 |
| C9 | H21 | 1.087512 |
| C9 | C11 | 1.520565 |
| C9 | H22 | 1.089141 |
| C10 | C13 | 1.388381 |
| C10 | C14 | 1.393811 |
| C12 | H25 | 1.085063 |
| C12 | H23 | 1.089900 |
| C12 | H24 | 1.087902 |
| C13 | H26 | 1.082548 |
| C13 | C15 | 1.385824 |
| C14 | C16 | 1.379613 |
| C14 | H27 | 1.083478 |
| C15 | C17 | 1.384743 |
| C15 | H28 | 1.081045 |
| C16 | C17 | 1.390624 |
| C16 | H29 | 1.081260 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1565.61935370042579 | Eh |
| Nuclear Repulsion | 1555.11994353322461 | Eh |
| Electronic Energy | -3120.73929571092231 | Eh |
| One Electron Energy | -5218.86611815334800 | Eh |
| Two Electron Energy | 2098.12682244242569 | Eh |
| Potential Energy | -3126.86571929642651 | Eh |
| Kinetic Energy | 1561.24636559600049 | Eh |
| Virial Ratio | 2.00280095966965 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1565.6193537 | Eh |
| Dispersion correction | -0.01729983 | Eh |
| Final Single Point Energy | -1565.64221141 | Eh |
| Nuclear Repulsion | 1555.11994353 | Eh |
Report data
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