GENERAL INFO
| Title: | 29_FREQ_TPSSH-D4_DEF2-TZVP_DMSO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486240 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C12H10N2OS3 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( TPSSh ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N8 | 1.643747 |
| S1 | C15 | 1.753996 |
| S1 | O4 | 1.452032 |
| S1 | N6 | 1.574277 |
| S2 | N6 | 1.677570 |
| S2 | C5 | 1.735819 |
| S3 | C7 | 1.729215 |
| S3 | C13 | 1.706776 |
| C5 | N8 | 1.315989 |
| C5 | C7 | 1.435840 |
| C7 | C9 | 1.381209 |
| C9 | H10 | 1.082654 |
| C9 | C11 | 1.409405 |
| C11 | C13 | 1.373905 |
| C11 | H12 | 1.081423 |
| C13 | H14 | 1.079891 |
| C15 | C16 | 1.391034 |
| C15 | C23 | 1.394582 |
| C16 | C18 | 1.389212 |
| C16 | H17 | 1.081859 |
| C18 | H19 | 1.084206 |
| C18 | C20 | 1.397438 |
| C20 | C21 | 1.401354 |
| C20 | C25 | 1.502391 |
| C21 | H22 | 1.084354 |
| C21 | C23 | 1.385096 |
| C23 | H24 | 1.082811 |
| C25 | H26 | 1.092217 |
| C25 | H27 | 1.090592 |
| C25 | H28 | 1.094762 |
Solvation input
| CPCM Dielectric | -0.02177400159978Eh |
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 | -1842.92049719963120 | Eh |
| Nuclear Repulsion | 1658.61585024213286 | Eh |
| Electronic Energy | -3501.51457223149873 | Eh |
| One Electron Energy | -5828.09710475300744 | Eh |
| Two Electron Energy | 2326.58253252150871 | Eh |
| Potential Energy | -3680.69035986398330 | Eh |
| Kinetic Energy | 1837.76986266435210 | Eh |
| Virial Ratio | 2.00280265480456 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.329579996 | -5.883257286 | -0.553677290 |
| y | -16.440503801 | 14.109522597 | -2.330981204 |
| z | -8.392092853 | 9.577918530 | 1.185825677 |
| μ [Debye] | 6.794837205 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1842.9204972 | Eh |
| Dispersion correction | -0.05676757 | Eh |
| Final Single Point Energy | -1842.97726477 | Eh |
| CPCM Dielectric | -0.021774 | Eh |
| Nuclear Repulsion | 1658.61585024 | Eh |
| Zero point vibrational energy | 0.19722323 | Eh |
| Total enthalpy | -1842.76256415 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02448257 | Eh |
| Rotational entropy | 0.01622961 | Eh |
| Translational entropy | 0.02040051 | Eh |
| Final entropy | 0.06111269 | Eh |
| Final Gibbs free energy | -1842.82367685 | Eh |
Report data
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