GENERAL INFO
| Title: | 22_FREQ_TPSSH-D4_DEF2-TZVP_DMSO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486331 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C14H12N2OS2 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( TPSSh ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N7 | 1.644673 |
| S1 | O3 | 1.451989 |
| S1 | N5 | 1.574862 |
| S1 | C6 | 1.754055 |
| S2 | C4 | 1.731831 |
| S2 | N5 | 1.675352 |
| C4 | C21 | 1.459917 |
| C4 | N7 | 1.312663 |
| C6 | C15 | 1.394269 |
| C6 | C8 | 1.391390 |
| C8 | H9 | 1.081844 |
| C8 | C10 | 1.388778 |
| C10 | H11 | 1.084253 |
| C10 | C12 | 1.397847 |
| C12 | C13 | 1.400942 |
| C12 | C17 | 1.502362 |
| C13 | C15 | 1.385517 |
| C13 | H14 | 1.084317 |
| C15 | H16 | 1.082817 |
| C17 | H18 | 1.090803 |
| C17 | H20 | 1.094995 |
| C17 | H19 | 1.091785 |
| C21 | C22 | 1.400631 |
| C21 | C30 | 1.400629 |
| C22 | H23 | 1.084874 |
| C22 | C24 | 1.387252 |
| C24 | H25 | 1.083358 |
| C24 | C26 | 1.394111 |
| C26 | C28 | 1.393786 |
| C26 | H27 | 1.083770 |
| C28 | C30 | 1.387916 |
| C28 | H29 | 1.083552 |
| C30 | H31 | 1.082560 |
Solvation input
| CPCM Dielectric | -0.02050446289269Eh |
Parameters: |
|
| Epsilon | 47.3810 |
| Refrac | 1.4170 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.1600 |
| O | 1.8240 |
| C | 2.0400 |
| N | 1.8600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1522.15754507738620 | Eh |
| Nuclear Repulsion | 1623.53934754251304 | Eh |
| Electronic Energy | -3145.67638793368087 | Eh |
| One Electron Energy | -5311.01243167933717 | Eh |
| Two Electron Energy | 2165.33604374565630 | Eh |
| Potential Energy | -3039.52790794196608 | Eh |
| Kinetic Energy | 1517.37036286457965 | Eh |
| Virial Ratio | 2.00315492007091 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.810051454 | 9.569092076 | -2.240959377 |
| y | -11.627059738 | 10.934729342 | -0.692330396 |
| z | -0.242092684 | 1.309809173 | 1.067716489 |
| μ [Debye] | 6.550366233 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1522.15754508 | Eh |
| Dispersion correction | -0.05929204 | Eh |
| Final Single Point Energy | -1522.21683712 | Eh |
| CPCM Dielectric | -0.02050446 | Eh |
| Nuclear Repulsion | 1623.53934754 | Eh |
| Zero point vibrational energy | 0.23067527 | Eh |
| Total enthalpy | -1521.96837733 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02489027 | Eh |
| Rotational entropy | 0.01625302 | Eh |
| Translational entropy | 0.02037124 | Eh |
| Final entropy | 0.06151453 | Eh |
| Final Gibbs free energy | -1522.02989186 | Eh |
Report data
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