GENERAL INFO
| Title: | 43_FREQ_wB97X-D4_DEF2-TZVP_DMSO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486313 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C12H15N3O3S2 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( wB97X-D4 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | O5 | 1.437252 |
| S1 | C22 | 1.753840 |
| S1 | N4 | 1.567179 |
| S1 | N9 | 1.617818 |
| S2 | N4 | 1.625021 |
| S2 | O10 | 1.483686 |
| S2 | C3 | 1.872490 |
| C3 | N14 | 1.308601 |
| C3 | N9 | 1.305838 |
| C6 | N14 | 1.466761 |
| C6 | C11 | 1.521853 |
| C6 | H7 | 1.093356 |
| C6 | H8 | 1.088136 |
| C11 | H13 | 1.090537 |
| C11 | H12 | 1.098276 |
| C11 | O15 | 1.419269 |
| N14 | C19 | 1.468872 |
| O15 | C16 | 1.420468 |
| C16 | C19 | 1.520539 |
| C16 | H17 | 1.090568 |
| C16 | H18 | 1.098138 |
| C19 | H20 | 1.087466 |
| C19 | H21 | 1.093892 |
| C22 | C30 | 1.390766 |
| C22 | C23 | 1.386661 |
| C23 | C25 | 1.388664 |
| C23 | H24 | 1.082734 |
| C25 | H26 | 1.084938 |
| C25 | C27 | 1.393128 |
| C27 | C32 | 1.504813 |
| C27 | C28 | 1.398540 |
| C28 | H29 | 1.085280 |
| C28 | C30 | 1.383206 |
| C30 | H31 | 1.084711 |
| C32 | H33 | 1.092487 |
| C32 | H34 | 1.090934 |
| C32 | H35 | 1.094012 |
Solvation input
| CPCM Dielectric | -0.03216469688021Eh |
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 | -1653.16653718029306 | Eh |
| Nuclear Repulsion | 1955.34673817325006 | Eh |
| Electronic Energy | -3608.48111248932764 | Eh |
| One Electron Energy | -6152.61380289045428 | Eh |
| Two Electron Energy | 2544.13269040112664 | Eh |
| Potential Energy | -3301.18720977808061 | Eh |
| Kinetic Energy | 1648.02067259778778 | Eh |
| Virial Ratio | 2.00312245147653 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.863560634 | -9.571345073 | 2.292215561 |
| y | 5.673689890 | -4.951230568 | 0.722459321 |
| z | -7.417083899 | 7.070342035 | -0.346741864 |
| μ [Debye] | 6.172137483 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1653.16653718 | Eh |
| Dispersion correction | -0.09946241 | Eh |
| Final Single Point Energy | -1653.26599959 | Eh |
| CPCM Dielectric | -0.0321647 | Eh |
| Nuclear Repulsion | 1955.34673817 | Eh |
| Zero point vibrational energy | 0.2746609 | Eh |
| Total enthalpy | -1652.97217788 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02742999 | Eh |
| Rotational entropy | 0.01633367 | Eh |
| Translational entropy | 0.02048902 | Eh |
| Final entropy | 0.06425268 | Eh |
| Final Gibbs free energy | -1653.03643055 | Eh |
Report data
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