GENERAL INFO
| Title: | /Water-assisted_tautomerism 1TS1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328545 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H15ClN6O3S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( r2SCAN-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.784677 |
| S1 | H27 | 1.344330 |
| S2 | C20 | 1.781372 |
| S2 | H28 | 1.344364 |
| Cl3 | C11 | 1.764344 |
| N4 | H30 | 1.015709 |
| N4 | H29 | 1.007892 |
| N4 | C23 | 1.342985 |
| N5 | C17 | 1.348935 |
| N5 | H31 | 1.007703 |
| N5 | H32 | 1.007735 |
| O6 | C26 | 1.353036 |
| O6 | H41 | 0.971021 |
| O7 | C16 | 1.302232 |
| O7 | H34 | 1.293334 |
| C8 | C25 | 1.518717 |
| C8 | C12 | 1.527213 |
| C8 | H35 | 1.097303 |
| C8 | C15 | 1.523814 |
| C9 | H36 | 1.085165 |
| C9 | C11 | 1.386049 |
| C9 | C10 | 1.394870 |
| C10 | C12 | 1.392396 |
| C10 | H37 | 1.085902 |
| C11 | C13 | 1.391358 |
| C12 | C14 | 1.398520 |
| C13 | C14 | 1.387912 |
| C13 | H38 | 1.085204 |
| C14 | H39 | 1.087691 |
| C15 | C17 | 1.412210 |
| C15 | C16 | 1.401829 |
| C16 | N18 | 1.377214 |
| C17 | N19 | 1.364154 |
| N18 | H42 | 1.363003 |
| N18 | C20 | 1.333212 |
| N19 | C20 | 1.314865 |
| N21 | C22 | 1.321952 |
| N21 | C23 | 1.359695 |
| C22 | N24 | 1.334065 |
| C23 | C25 | 1.416768 |
| N24 | C26 | 1.338997 |
| C25 | C26 | 1.390213 |
| H33 | O40 | 0.968891 |
| H34 | O40 | 1.155590 |
| O40 | H42 | 1.159197 |
Solvation input
| CPCM Dielectric | -0.03611847Eh |
Parameters: |
|
| Epsilon | 80.4000 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.1600 |
| Cl | 2.1000 |
| N | 1.8600 |
| O | 1.8240 |
| C | 2.0400 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2391.23237050 | Eh |
| Nuclear Repulsion | 2975.94058649 | Eh |
| Electronic Energy | -5367.17295698 | Eh |
| One Electron Energy | -9205.38092291 | Eh |
| Two Electron Energy | 3838.20796593 | Eh |
| Potential Energy | -4774.05316501 | Eh |
| Kinetic Energy | 2382.82079452 | Eh |
| Virial Ratio | 2.00353009 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.10777 | 5.74558 | -1.36219 |
| y | -5.69085 | 4.59879 | -1.09206 |
| z | -5.78848 | 5.16789 | -0.62059 |
| μ [Debye] | 4.70973 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2391.2323705 | Eh |
| Final Single Point Energy | -2391.23828657 | |
| CPCM Dielectric | -0.03611847 | Eh |
| Nuclear Repulsion | 2975.94058649 | Eh |
| Zero point vibrational energy | 0.2914559 | Eh |
| Total enthalpy | -2390.92020161 | Eh |
| Final Gibbs free energy | -2390.99867595 | Eh |
Report data
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