GENERAL INFO
| Title: | /Water-assisted_tautomerism 1I4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328546 |
| 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 | 1.784565 |
| S1 | H27 | 1.344378 |
| S2 | C20 | 1.691721 |
| Cl3 | C11 | 1.764117 |
| N4 | H30 | 1.018157 |
| N4 | H29 | 1.007911 |
| N4 | C23 | 1.341459 |
| N5 | C17 | 1.341526 |
| N5 | H31 | 1.009370 |
| N5 | H32 | 1.008342 |
| O6 | C26 | 1.354237 |
| O6 | H41 | 0.971027 |
| O7 | C16 | 1.243609 |
| C8 | C25 | 1.519031 |
| C8 | C12 | 1.528307 |
| C8 | C15 | 1.523828 |
| C8 | H35 | 1.097136 |
| C9 | H36 | 1.085147 |
| C9 | C11 | 1.386083 |
| C9 | C10 | 1.394679 |
| C10 | C12 | 1.392560 |
| C10 | H37 | 1.085862 |
| C11 | C13 | 1.391166 |
| C12 | C14 | 1.398440 |
| C13 | C14 | 1.388048 |
| C13 | H38 | 1.085173 |
| C14 | H39 | 1.087587 |
| C15 | C16 | 1.421245 |
| C15 | C17 | 1.393557 |
| C16 | N18 | 1.410753 |
| C17 | N19 | 1.379330 |
| N18 | H42 | 1.013430 |
| N18 | C20 | 1.351178 |
| N19 | H34 | 1.032280 |
| N19 | C20 | 1.357494 |
| N21 | C22 | 1.321954 |
| N21 | C23 | 1.359889 |
| C22 | N24 | 1.334241 |
| C23 | C25 | 1.417570 |
| N24 | C26 | 1.338758 |
| C25 | C26 | 1.389527 |
| H28 | O40 | 0.970926 |
| H33 | O40 | 0.966012 |
Solvation input
| CPCM Dielectric | -0.05069011Eh |
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 | -2391.29695260 | Eh |
| Nuclear Repulsion | 2955.29306839 | Eh |
| Electronic Energy | -5346.59002099 | Eh |
| One Electron Energy | -9162.26510509 | Eh |
| Two Electron Energy | 3815.67508411 | Eh |
| Potential Energy | -4774.39424860 | Eh |
| Kinetic Energy | 2383.09729601 | Eh |
| Virial Ratio | 2.00344076 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.21411 | 9.40783 | -0.80628 |
| y | -14.61168 | 11.50701 | -3.10467 |
| z | -2.31186 | 3.03185 | 0.71999 |
| μ [Debye] | 8.35608 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2391.2969526 | Eh |
| Final Single Point Energy | -2391.28115436 | |
| CPCM Dielectric | -0.05069011 | Eh |
| Nuclear Repulsion | 2955.29306839 | Eh |
| Zero point vibrational energy | 0.30074654 | Eh |
| Total enthalpy | -2390.95226234 | Eh |
| Final Gibbs free energy | -2391.03404827 | Eh |
Report data
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