GENERAL INFO
| Title: | 33_FREQ_TPSSH-D4_DEF2-TZVP_DMSO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486314 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C12H15N3O2S2 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( TPSSh ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C21 | 1.760352 |
| S1 | O5 | 1.454936 |
| S1 | N4 | 1.570186 |
| S1 | N9 | 1.625338 |
| S2 | N4 | 1.692588 |
| S2 | C3 | 1.764033 |
| C3 | N13 | 1.330614 |
| C3 | N9 | 1.322381 |
| C6 | H8 | 1.094575 |
| C6 | C10 | 1.522553 |
| C6 | N13 | 1.460764 |
| C6 | H7 | 1.092366 |
| C10 | O14 | 1.426332 |
| C10 | H11 | 1.089757 |
| C10 | H12 | 1.097588 |
| N13 | C18 | 1.465681 |
| O14 | C15 | 1.428816 |
| C15 | H17 | 1.089878 |
| C15 | H16 | 1.097573 |
| C15 | C18 | 1.520144 |
| C18 | H19 | 1.095202 |
| C18 | H20 | 1.087687 |
| C21 | C22 | 1.389847 |
| C21 | C29 | 1.394428 |
| C22 | C24 | 1.390562 |
| C22 | H23 | 1.081904 |
| C24 | H25 | 1.084366 |
| C24 | C26 | 1.396474 |
| C26 | C31 | 1.502899 |
| C26 | C27 | 1.401708 |
| C27 | C29 | 1.385070 |
| C27 | H28 | 1.084536 |
| C29 | H30 | 1.083102 |
| C31 | H34 | 1.090644 |
| C31 | H33 | 1.092507 |
| C31 | H32 | 1.094638 |
Solvation input
| CPCM Dielectric | -0.02875171875102Eh |
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 | -1577.74177320108174 | Eh |
| Nuclear Repulsion | 1758.88998033169173 | Eh |
| Electronic Energy | -3336.60300077375632 | Eh |
| One Electron Energy | -5658.99843243467603 | Eh |
| Two Electron Energy | 2322.39543166091971 | Eh |
| Potential Energy | -3150.46587094192409 | Eh |
| Kinetic Energy | 1572.72409774084235 | Eh |
| Virial Ratio | 2.00319043592417 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.541448502 | -7.387270249 | 1.154178254 |
| y | -11.802984209 | 9.228260765 | -2.574723444 |
| z | -8.792374625 | 8.126289882 | -0.666084743 |
| μ [Debye] | 7.369021415 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1577.7417732 | Eh |
| Dispersion correction | -0.06090652 | Eh |
| Final Single Point Energy | -1577.80267972 | Eh |
| CPCM Dielectric | -0.02875172 | Eh |
| Nuclear Repulsion | 1758.88998033 | Eh |
| Zero point vibrational energy | 0.2649439 | Eh |
| Total enthalpy | -1577.51884017 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02716584 | Eh |
| Rotational entropy | 0.01629888 | Eh |
| Translational entropy | 0.0204148 | Eh |
| Final entropy | 0.06387952 | Eh |
| Final Gibbs free energy | -1577.58271969 | Eh |
Report data
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