GENERAL INFO
| Title: | 43_FREQ_TPSSh_D4_DEF2-TZVP_DMSO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486261 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C12H15N3O3S2 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( TPSSh ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.768283 |
| S1 | N4 | 1.581379 |
| S1 | O5 | 1.446751 |
| S1 | N9 | 1.630875 |
| S2 | O10 | 1.492607 |
| S2 | C3 | 1.912155 |
| S2 | N4 | 1.640069 |
| C3 | N14 | 1.314770 |
| C3 | N9 | 1.309548 |
| C6 | N14 | 1.470063 |
| C6 | C11 | 1.524665 |
| C6 | H7 | 1.093066 |
| C6 | H8 | 1.088905 |
| C11 | H13 | 1.089887 |
| C11 | H12 | 1.097497 |
| C11 | O15 | 1.426185 |
| N14 | C19 | 1.474522 |
| O15 | C16 | 1.427304 |
| C16 | C19 | 1.523235 |
| C16 | H17 | 1.089970 |
| C16 | H18 | 1.097332 |
| C19 | H20 | 1.087541 |
| C19 | H21 | 1.093473 |
| C22 | C30 | 1.394417 |
| C22 | C23 | 1.392741 |
| C23 | C25 | 1.390397 |
| C23 | H24 | 1.082279 |
| C25 | C27 | 1.398131 |
| C25 | H26 | 1.084600 |
| C27 | C32 | 1.504157 |
| C27 | C28 | 1.401434 |
| C28 | H29 | 1.084705 |
| C28 | C30 | 1.387134 |
| C30 | H31 | 1.084884 |
| C32 | H33 | 1.092110 |
| C32 | H34 | 1.090879 |
| C32 | H35 | 1.094982 |
Solvation input
| CPCM Dielectric | -0.03145485604980Eh |
Parameters: |
|
| Epsilon | 47.3810 |
| Refrac | 1.4170 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.1600 |
| C | 2.0400 |
| N | 1.8600 |
| O | 1.8240 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1652.98570125251376 | Eh |
| Nuclear Repulsion | 1941.90813909438566 | Eh |
| Electronic Energy | -3594.86237755298907 | Eh |
| One Electron Energy | -6126.98710604085682 | Eh |
| Two Electron Energy | 2532.12472848786774 | Eh |
| Potential Energy | -3300.56636454423005 | Eh |
| Kinetic Energy | 1647.58066329171652 | Eh |
| Virial Ratio | 2.00328059079669 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.648439794 | -9.282174147 | 2.366265647 |
| y | 6.061440751 | -5.246644954 | 0.814795797 |
| z | -7.216142727 | 6.855974297 | -0.360168430 |
| μ [Debye] | 6.426692137 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1652.98570125 | Eh |
| Dispersion correction | -0.06451245 | Eh |
| Final Single Point Energy | -1653.0502137 | Eh |
| CPCM Dielectric | -0.03145486 | Eh |
| Nuclear Repulsion | 1941.90813909 | Eh |
| Zero point vibrational energy | 0.26898317 | Eh |
| Total enthalpy | -1652.76152687 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0280199 | Eh |
| Rotational entropy | 0.01635268 | Eh |
| Translational entropy | 0.02048902 | Eh |
| Final entropy | 0.0648616 | Eh |
| Final Gibbs free energy | -1652.82638847 | Eh |
Report data
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