GENERAL INFO
| Title: | 33_FREQ_BP86_DEF2-TZVP_DMSO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486250 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C12H15N3O2S2 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C21 | 1.779886 |
| S1 | O5 | 1.468142 |
| S1 | N4 | 1.585915 |
| S1 | N9 | 1.643238 |
| S2 | N4 | 1.704538 |
| S2 | C3 | 1.779883 |
| C3 | N13 | 1.342116 |
| C3 | N9 | 1.329281 |
| C6 | H8 | 1.103319 |
| C6 | C10 | 1.528101 |
| C6 | N13 | 1.465573 |
| C6 | H7 | 1.100555 |
| C10 | O14 | 1.432345 |
| C10 | H11 | 1.097714 |
| C10 | H12 | 1.106117 |
| N13 | C18 | 1.470940 |
| O14 | C15 | 1.435115 |
| C15 | H17 | 1.097824 |
| C15 | H16 | 1.106082 |
| C15 | C18 | 1.525062 |
| C18 | H19 | 1.103872 |
| C18 | H20 | 1.095662 |
| C21 | C22 | 1.397692 |
| C21 | C29 | 1.401144 |
| C22 | C24 | 1.396638 |
| C22 | H23 | 1.089440 |
| C24 | H25 | 1.091885 |
| C24 | C26 | 1.403866 |
| C26 | C31 | 1.505359 |
| C26 | C27 | 1.408147 |
| C27 | C29 | 1.392345 |
| C27 | H28 | 1.092039 |
| C29 | H30 | 1.090368 |
| C31 | H34 | 1.097560 |
| C31 | H33 | 1.099430 |
| C31 | H32 | 1.101832 |
Solvation input
| CPCM Dielectric | -0.02816461434361Eh |
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 | -1577.77122858465623 | Eh |
| Nuclear Repulsion | 1742.99825380275911 | Eh |
| Electronic Energy | -3320.74131777307184 | Eh |
| One Electron Energy | -5627.58120285279711 | Eh |
| Two Electron Energy | 2306.83988507972526 | Eh |
| Potential Energy | -3150.24804332039366 | Eh |
| Kinetic Energy | 1572.47681473573743 | Eh |
| Virial Ratio | 2.00336692649412 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.510719158 | -7.419043032 | 1.091676127 |
| y | -11.459596559 | 8.948682832 | -2.510913727 |
| z | -8.676253995 | 7.948177360 | -0.728076635 |
| μ [Debye] | 7.201205814 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1577.77122858 | Eh |
| Final Single Point Energy | -1577.77122858 | Eh |
| CPCM Dielectric | -0.02816461 | Eh |
| Nuclear Repulsion | 1742.9982538 | Eh |
| Zero point vibrational energy | 0.25730818 | Eh |
| Total enthalpy | -1577.49466281 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02763316 | Eh |
| Rotational entropy | 0.01632387 | Eh |
| Translational entropy | 0.0204148 | Eh |
| Final entropy | 0.06437183 | Eh |
| Final Gibbs free energy | -1577.55903464 | Eh |
Report data
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