GENERAL INFO
| Title: | 33_FREQ_LibXC_MN15__DEF2-TZVP_DMSO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486303 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C12H15N3O2S2 |
| Calculation type: | Single point Minimum |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C21 | 1.749420 |
| S1 | O5 | 1.439845 |
| S1 | N4 | 1.548980 |
| S1 | N9 | 1.607052 |
| S2 | N4 | 1.670283 |
| S2 | C3 | 1.743436 |
| C3 | N13 | 1.329780 |
| C3 | N9 | 1.318503 |
| C6 | H8 | 1.094267 |
| C6 | C10 | 1.517989 |
| C6 | N13 | 1.455599 |
| C6 | H7 | 1.091136 |
| C10 | O14 | 1.411529 |
| C10 | H11 | 1.088483 |
| C10 | H12 | 1.097678 |
| N13 | C18 | 1.458999 |
| O14 | C15 | 1.413653 |
| C15 | H17 | 1.088567 |
| C15 | H16 | 1.097618 |
| C15 | C18 | 1.515875 |
| C18 | H19 | 1.094774 |
| C18 | H20 | 1.086962 |
| C21 | C22 | 1.386596 |
| C21 | C29 | 1.393066 |
| C22 | C24 | 1.390135 |
| C22 | H23 | 1.081605 |
| C24 | H25 | 1.083645 |
| C24 | C26 | 1.393165 |
| C26 | C27 | 1.400172 |
| C26 | C31 | 1.500253 |
| C27 | C29 | 1.382542 |
| C27 | H28 | 1.083851 |
| C29 | H30 | 1.084318 |
| C31 | H33 | 1.090828 |
| C31 | H32 | 1.091976 |
| C31 | H34 | 1.089063 |
Solvation input
| CPCM Dielectric | -0.02957133712991Eh |
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 | -1576.54115112422915 | Eh |
| Nuclear Repulsion | 1768.17809207883738 | Eh |
| Electronic Energy | -3344.68966334458446 | Eh |
| One Electron Energy | -5676.97140713442423 | Eh |
| Two Electron Energy | 2332.28174378983977 | Eh |
| Potential Energy | -3145.95923536189730 | Eh |
| Kinetic Energy | 1569.41808423766838 | Eh |
| Virial Ratio | 2.00453866752148 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.407288005 | -7.350194501 | 1.057093503 |
| y | -12.056153056 | 9.374818474 | -2.681334581 |
| z | -8.685464654 | 8.023552262 | -0.661912392 |
| μ [Debye] | 7.516647156 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1576.54115112 | Eh |
| Final Single Point Energy | -1576.54115112 | Eh |
| CPCM Dielectric | -0.02957134 | Eh |
| Nuclear Repulsion | 1768.17809208 | Eh |
| Zero point vibrational energy | 0.26784743 | Eh |
| Total enthalpy | -1576.2546734 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02673889 | Eh |
| Rotational entropy | 0.0162863 | Eh |
| Translational entropy | 0.0204148 | Eh |
| Final entropy | 0.06344 | Eh |
| Final Gibbs free energy | -1576.31811339 | Eh |
Report data
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