GENERAL INFO
| Title: | TIOXOLONE_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285757 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C7H5O3S |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | S14 | 1.746678 |
| C1 | C6 | 1.390744 |
| C1 | C2 | 1.379651 |
| C2 | O13 | 1.389375 |
| C2 | C3 | 1.374629 |
| C3 | C4 | 1.392643 |
| C3 | H8 | 1.081522 |
| C4 | C5 | 1.406053 |
| C4 | O11 | 1.335039 |
| C5 | C6 | 1.374994 |
| C5 | H9 | 1.081168 |
| C6 | H10 | 1.081083 |
| C7 | S14 | 1.693580 |
| C7 | O13 | 1.291704 |
| C7 | O15 | 1.286809 |
| O11 | H12 | 0.959200 |
| O15 | H16 | 0.964799 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -893.41494292 | Eh |
| Nuclear Repulsion | 675.87190579 | Eh |
| Electronic Energy | -1569.28684872 | Eh |
| One Electron Energy | -2550.64964255 | Eh |
| Two Electron Energy | 981.36279383 | Eh |
| Potential Energy | -1783.82468168 | Eh |
| Kinetic Energy | 890.40973876 | Eh |
| Virial Ratio | 2.00337508 | |
| Dispersion correction | -0.004815606 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.02751 | -6.62983 | -1.60232 |
| y | -0.09043 | 0.12085 | 0.03042 |
| z | 0.00053 | -0.00070 | -0.00017 |
| μ [Debye] | 4.07350 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -893.41494292 | Eh |
| Final Single Point Energy | -893.42181068 | |
| Nuclear Repulsion | 675.87190579 | Eh |
| Zero point vibrational energy | 0.1132329 | Eh |
| Dispersion correction | -0.004815606 | Eh |
| Total enthalpy | -893.29916127 | Eh |
| Final Gibbs free energy | -893.34208545 | Eh |
Report data
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