GENERAL INFO
| Title: | /Water-assisted_tautomerism 1I2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328548 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H15ClN6O3S2 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( r2SCAN-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.784884 |
| S1 | H27 | 1.344329 |
| S2 | C20 | 1.773967 |
| S2 | H28 | 1.344540 |
| Cl3 | C11 | 1.764471 |
| N4 | H30 | 1.018470 |
| N4 | H29 | 1.007901 |
| N4 | C23 | 1.341745 |
| N5 | C17 | 1.346179 |
| N5 | H31 | 1.008120 |
| N5 | H32 | 1.007610 |
| O6 | C26 | 1.353931 |
| O6 | H41 | 0.971018 |
| O7 | C16 | 1.256584 |
| C8 | C25 | 1.519209 |
| C8 | C12 | 1.527991 |
| C8 | H35 | 1.097191 |
| C8 | C15 | 1.524145 |
| C9 | H36 | 1.085167 |
| C9 | C11 | 1.386066 |
| C9 | C10 | 1.394770 |
| C10 | C12 | 1.392646 |
| C10 | H37 | 1.085929 |
| C11 | C13 | 1.391225 |
| C12 | C14 | 1.398622 |
| C13 | C14 | 1.388025 |
| C13 | H38 | 1.085206 |
| C14 | H39 | 1.087609 |
| C15 | C17 | 1.405652 |
| C15 | C16 | 1.413123 |
| C16 | N18 | 1.405097 |
| C17 | N19 | 1.373927 |
| N18 | H42 | 1.023578 |
| N18 | C20 | 1.348819 |
| N19 | C20 | 1.301336 |
| N21 | C22 | 1.321870 |
| N21 | C23 | 1.360084 |
| C22 | N24 | 1.333975 |
| C23 | C25 | 1.417591 |
| N24 | C26 | 1.339127 |
| C25 | C26 | 1.389712 |
| H33 | O40 | 0.964644 |
| H34 | O40 | 0.977190 |
Solvation input
| CPCM Dielectric | -0.03970687Eh |
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 | -2391.27838456 | Eh |
| Nuclear Repulsion | 2970.55963161 | Eh |
| Electronic Energy | -5361.83801617 | Eh |
| One Electron Energy | -9193.95959359 | Eh |
| Two Electron Energy | 3832.12157742 | Eh |
| Potential Energy | -4774.38689043 | Eh |
| Kinetic Energy | 2383.10850586 | Eh |
| Virial Ratio | 2.00342824 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.52619 | 5.63683 | -1.88936 |
| y | -5.46857 | 3.36018 | -2.10838 |
| z | -6.08064 | 5.76429 | -0.31635 |
| μ [Debye] | 7.24081 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2391.27838456 | Eh |
| Final Single Point Energy | -2391.26123109 | |
| CPCM Dielectric | -0.03970687 | Eh |
| Nuclear Repulsion | 2970.55963161 | Eh |
| Zero point vibrational energy | 0.29728661 | Eh |
| Total enthalpy | -2390.93565609 | Eh |
| Final Gibbs free energy | -2391.0175241 | Eh |
Report data
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