GENERAL INFO
| Title: | 43_FREQ_revPBE_DEF2-TZVP_DMSO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486316 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C12H15N3O3S2 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( revPBE ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.792402 |
| S1 | N4 | 1.599433 |
| S1 | O5 | 1.462204 |
| S1 | N9 | 1.652986 |
| S2 | O10 | 1.507136 |
| S2 | C3 | 1.951755 |
| S2 | N4 | 1.660257 |
| C3 | N14 | 1.327062 |
| C3 | N9 | 1.317068 |
| C6 | N14 | 1.477209 |
| C6 | C11 | 1.534914 |
| C6 | H7 | 1.101745 |
| C6 | H8 | 1.096228 |
| C11 | H13 | 1.098742 |
| C11 | H12 | 1.106506 |
| C11 | O15 | 1.436076 |
| N14 | C19 | 1.482633 |
| O15 | C16 | 1.437143 |
| C16 | C19 | 1.533240 |
| C16 | H17 | 1.098832 |
| C16 | H18 | 1.106316 |
| C19 | H20 | 1.095329 |
| C19 | H21 | 1.102104 |
| C22 | C30 | 1.403700 |
| C22 | C23 | 1.402663 |
| C23 | C25 | 1.399773 |
| C23 | H24 | 1.089994 |
| C25 | C27 | 1.408214 |
| C25 | H26 | 1.092640 |
| C27 | C32 | 1.511166 |
| C27 | C28 | 1.411090 |
| C28 | H29 | 1.092761 |
| C28 | C30 | 1.396914 |
| C30 | H31 | 1.091887 |
| C32 | H33 | 1.099775 |
| C32 | H34 | 1.098456 |
| C32 | H35 | 1.102923 |
Solvation input
| CPCM Dielectric | -0.03055451637185Eh |
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 | -1652.52034542047249 | Eh |
| Nuclear Repulsion | 1920.96281844198893 | Eh |
| Electronic Energy | -3573.45260934608950 | Eh |
| One Electron Energy | -6085.42285743872253 | Eh |
| Two Electron Energy | 2511.97024809263303 | Eh |
| Potential Energy | -3299.70536629110029 | Eh |
| Kinetic Energy | 1647.18502087062757 | Eh |
| Virial Ratio | 2.00323905601511 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.803555454 | -9.428561518 | 2.374993937 |
| y | 6.426855688 | -5.557424764 | 0.869430925 |
| z | -7.219575640 | 6.847202924 | -0.372372716 |
| μ [Debye] | 6.497845851 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1652.52034542 | Eh |
| Final Single Point Energy | -1652.52034542 | Eh |
| CPCM Dielectric | -0.03055452 | Eh |
| Nuclear Repulsion | 1920.96281844 | Eh |
| Zero point vibrational energy | 0.2610765 | Eh |
| Total enthalpy | -1652.23900148 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02923968 | Eh |
| Rotational entropy | 0.016386 | Eh |
| Translational entropy | 0.02048902 | Eh |
| Final entropy | 0.06611471 | Eh |
| Final Gibbs free energy | -1652.30511619 | Eh |
Report data
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