GENERAL INFO
| Title: | /Water-assisted_tautomerism 1I3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328547 |
| 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 | 1.784951 |
| S1 | H27 | 1.344339 |
| S2 | C20 | 1.771299 |
| S2 | H28 | 1.357787 |
| Cl3 | C11 | 1.764443 |
| N4 | H30 | 1.019169 |
| N4 | H29 | 1.007917 |
| N4 | C23 | 1.341553 |
| N5 | C17 | 1.346527 |
| N5 | H31 | 1.008228 |
| N5 | H32 | 1.007685 |
| O6 | C26 | 1.354048 |
| O6 | H41 | 0.971000 |
| O7 | C16 | 1.246952 |
| C8 | C25 | 1.519111 |
| C8 | C12 | 1.527923 |
| C8 | C15 | 1.523904 |
| C8 | H35 | 1.097204 |
| C9 | H36 | 1.085169 |
| C9 | C11 | 1.386084 |
| C9 | C10 | 1.394726 |
| C10 | C12 | 1.392711 |
| C10 | H37 | 1.085929 |
| C11 | C13 | 1.391205 |
| C12 | C14 | 1.398606 |
| C13 | C14 | 1.388076 |
| C13 | H38 | 1.085203 |
| C14 | H39 | 1.087593 |
| C15 | C16 | 1.417078 |
| C15 | C17 | 1.402751 |
| C16 | N18 | 1.410914 |
| C17 | N19 | 1.375867 |
| N18 | H42 | 1.014224 |
| N18 | C20 | 1.348639 |
| N19 | C20 | 1.304863 |
| N21 | C22 | 1.321883 |
| N21 | C23 | 1.360180 |
| C22 | N24 | 1.334005 |
| C23 | C25 | 1.417629 |
| N24 | C26 | 1.339225 |
| C25 | C26 | 1.389548 |
| H33 | O40 | 0.965000 |
| H34 | O40 | 0.978396 |
Solvation input
| CPCM Dielectric | -0.04404433Eh |
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 | -2391.27782607 | Eh |
| Nuclear Repulsion | 2953.07009833 | Eh |
| Electronic Energy | -5344.34792440 | Eh |
| One Electron Energy | -9158.44570402 | Eh |
| Two Electron Energy | 3814.09777963 | Eh |
| Potential Energy | -4774.37559662 | Eh |
| Kinetic Energy | 2383.09777055 | Eh |
| Virial Ratio | 2.00343253 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.68139 | 8.78501 | -1.89638 |
| y | -14.28991 | 12.51016 | -1.77975 |
| z | -2.67736 | 2.29655 | -0.38081 |
| μ [Debye] | 6.68101 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2391.27782607 | Eh |
| Final Single Point Energy | -2391.26065462 | |
| CPCM Dielectric | -0.04404433 | Eh |
| Nuclear Repulsion | 2953.07009833 | Eh |
| Zero point vibrational energy | 0.29752642 | Eh |
| Total enthalpy | -2390.93496153 | Eh |
| Final Gibbs free energy | -2391.01674437 | Eh |
Report data
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