GENERAL INFO
| Title: | 33_FREQ_OPBE_DEF2-TZVP_DMSO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486301 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C12H15N3O2S2 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( OPBE ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C21 | 1.769642 |
| S1 | O5 | 1.455763 |
| S1 | N4 | 1.574426 |
| S1 | N9 | 1.621539 |
| S2 | N4 | 1.676673 |
| S2 | C3 | 1.753782 |
| C3 | N13 | 1.339508 |
| C3 | N9 | 1.326244 |
| C6 | H8 | 1.101151 |
| C6 | C10 | 1.522285 |
| C6 | N13 | 1.451761 |
| C6 | H7 | 1.096941 |
| C10 | O14 | 1.415287 |
| C10 | H11 | 1.096573 |
| C10 | H12 | 1.104187 |
| N13 | C18 | 1.456780 |
| O14 | C15 | 1.417660 |
| C15 | H17 | 1.096666 |
| C15 | H16 | 1.104184 |
| C15 | C18 | 1.519295 |
| C18 | H19 | 1.101764 |
| C18 | H20 | 1.092512 |
| C21 | C22 | 1.394154 |
| C21 | C29 | 1.398030 |
| C22 | C24 | 1.392846 |
| C22 | H23 | 1.087133 |
| C24 | H25 | 1.089992 |
| C24 | C26 | 1.399764 |
| C26 | C31 | 1.499254 |
| C26 | C27 | 1.404488 |
| C27 | C29 | 1.388148 |
| C27 | H28 | 1.090234 |
| C29 | H30 | 1.087914 |
| C31 | H34 | 1.094366 |
| C31 | H33 | 1.097302 |
| C31 | H32 | 1.098835 |
Solvation input
| CPCM Dielectric | -0.02629168692434Eh |
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 | -1577.27072401516989 | Eh |
| Nuclear Repulsion | 1754.02347247746093 | Eh |
| Electronic Energy | -3331.26790480570662 | Eh |
| One Electron Energy | -5650.60430212458050 | Eh |
| Two Electron Energy | 2319.33639731887388 | Eh |
| Potential Energy | -3150.32725366422892 | Eh |
| Kinetic Energy | 1573.05652964905880 | Eh |
| Virial Ratio | 2.00267898469424 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.300313060 | -7.230902601 | 1.069410460 |
| y | -11.404379455 | 9.010841085 | -2.393538370 |
| z | -8.598426323 | 7.905850015 | -0.692576308 |
| μ [Debye] | 6.892129500 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1577.27072402 | Eh |
| Final Single Point Energy | -1577.27072402 | Eh |
| CPCM Dielectric | -0.02629169 | Eh |
| Nuclear Repulsion | 1754.02347248 | Eh |
| Zero point vibrational energy | 0.26107771 | Eh |
| Total enthalpy | -1576.99052668 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02803082 | Eh |
| Rotational entropy | 0.01630704 | Eh |
| Translational entropy | 0.0204148 | Eh |
| Final entropy | 0.06475266 | Eh |
| Final Gibbs free energy | -1577.05527934 | Eh |
Report data
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