GENERAL INFO
| Title: | /Water-assisted_tautomerism 1TS2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328544 |
| 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 | 1.785246 |
| S1 | H27 | 1.344328 |
| S2 | C20 | 1.749933 |
| S2 | H28 | 1.641821 |
| Cl3 | C11 | 1.764633 |
| N4 | H30 | 1.020095 |
| N4 | H29 | 1.007945 |
| N4 | C23 | 1.341461 |
| N5 | C17 | 1.347930 |
| N5 | H31 | 1.008003 |
| N5 | H32 | 1.007404 |
| O6 | C26 | 1.354261 |
| O6 | H41 | 0.970971 |
| O7 | C16 | 1.248997 |
| C8 | C25 | 1.519202 |
| C8 | C12 | 1.528112 |
| C8 | C15 | 1.523663 |
| C8 | H35 | 1.097160 |
| C9 | H36 | 1.085177 |
| C9 | C11 | 1.386062 |
| C9 | C10 | 1.394766 |
| C10 | C12 | 1.392760 |
| C10 | H37 | 1.085953 |
| C11 | C13 | 1.391206 |
| C12 | C14 | 1.398651 |
| C13 | C14 | 1.388098 |
| C13 | H38 | 1.085217 |
| C14 | H39 | 1.087558 |
| C15 | C16 | 1.416790 |
| C15 | C17 | 1.402810 |
| C16 | N18 | 1.407266 |
| C17 | N19 | 1.371709 |
| N18 | H42 | 1.013412 |
| N18 | C20 | 1.352567 |
| N19 | C20 | 1.322628 |
| N21 | C22 | 1.321876 |
| N21 | C23 | 1.360350 |
| C22 | N24 | 1.333891 |
| C23 | C25 | 1.417671 |
| N24 | C26 | 1.339487 |
| C25 | C26 | 1.389352 |
| H28 | O40 | 1.231040 |
| H33 | O40 | 0.971587 |
| H34 | O40 | 1.029978 |
Solvation input
| CPCM Dielectric | -0.04511091Eh |
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 | -2391.25735690 | Eh |
| Nuclear Repulsion | 2966.65691298 | Eh |
| Electronic Energy | -5357.91426988 | Eh |
| One Electron Energy | -9186.43815306 | Eh |
| Two Electron Energy | 3828.52388318 | Eh |
| Potential Energy | -4774.64398705 | Eh |
| Kinetic Energy | 2383.38663015 | Eh |
| Virial Ratio | 2.00330233 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.54113 | 8.39976 | -2.14137 |
| y | -14.15968 | 10.70293 | -3.45675 |
| z | -2.50151 | 2.86453 | 0.36302 |
| μ [Debye] | 10.37675 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2391.2573569 | Eh |
| Final Single Point Energy | -2391.25338968 | |
| CPCM Dielectric | -0.04511091 | Eh |
| Nuclear Repulsion | 2966.65691298 | Eh |
| Zero point vibrational energy | 0.29509124 | Eh |
| Total enthalpy | -2390.93158261 | Eh |
| Final Gibbs free energy | -2391.01055869 | Eh |
Report data
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