GENERAL INFO
| Title: | 33_FREQ_PBE_DEF2-TZVP_DMSO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486281 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C12H15N3O2S2 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C21 | 1.777033 |
| S1 | O5 | 1.467305 |
| S1 | N4 | 1.584537 |
| S1 | N9 | 1.640308 |
| S2 | N4 | 1.699945 |
| S2 | C3 | 1.775300 |
| C3 | N13 | 1.341669 |
| C3 | N9 | 1.328653 |
| C6 | H8 | 1.103804 |
| C6 | C10 | 1.526431 |
| C6 | N13 | 1.462439 |
| C6 | H7 | 1.100843 |
| C10 | O14 | 1.429603 |
| C10 | H11 | 1.098067 |
| C10 | H12 | 1.106591 |
| N13 | C18 | 1.467618 |
| O14 | C15 | 1.432328 |
| C15 | H17 | 1.098167 |
| C15 | H16 | 1.106552 |
| C15 | C18 | 1.523396 |
| C18 | H19 | 1.104372 |
| C18 | H20 | 1.095969 |
| C21 | C22 | 1.396883 |
| C21 | C29 | 1.400392 |
| C22 | C24 | 1.395882 |
| C22 | H23 | 1.089813 |
| C24 | H25 | 1.092196 |
| C24 | C26 | 1.403085 |
| C26 | C31 | 1.503298 |
| C26 | C27 | 1.407372 |
| C27 | C29 | 1.391555 |
| C27 | H28 | 1.092366 |
| C29 | H30 | 1.090819 |
| C31 | H34 | 1.097679 |
| C31 | H33 | 1.099539 |
| C31 | H32 | 1.101908 |
Solvation input
| CPCM Dielectric | -0.02767176553924Eh |
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 | -1576.39447026462631 | Eh |
| Nuclear Repulsion | 1745.22653591576091 | Eh |
| Electronic Energy | -3321.59333441484796 | Eh |
| One Electron Energy | -5631.85840367260880 | Eh |
| Two Electron Energy | 2310.26506925776084 | Eh |
| Potential Energy | -3147.86927625223780 | Eh |
| Kinetic Energy | 1571.47480598761149 | Eh |
| Virial Ratio | 2.00313060334042 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.471915249 | -7.400819195 | 1.071096053 |
| y | -11.464066330 | 8.976640728 | -2.487425603 |
| z | -8.654331187 | 7.933725605 | -0.720605582 |
| μ [Debye] | 7.123297761 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1576.39447026 | Eh |
| Final Single Point Energy | -1576.39447026 | Eh |
| CPCM Dielectric | -0.02767177 | Eh |
| Nuclear Repulsion | 1745.22653592 | Eh |
| Zero point vibrational energy | 0.25766007 | Eh |
| Total enthalpy | -1576.11758305 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02760133 | Eh |
| Rotational entropy | 0.01632007 | Eh |
| Translational entropy | 0.0204148 | Eh |
| Final entropy | 0.0643362 | Eh |
| Final Gibbs free energy | -1576.18191926 | Eh |
Report data
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