GENERAL INFO
| Title: | 22_FREQ_O3LYP_DEF2-TZVP_DMSO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486282 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C14H12N2OS2 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( O3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N7 | 1.627153 |
| S1 | O3 | 1.442070 |
| S1 | N5 | 1.564179 |
| S1 | C6 | 1.749048 |
| S2 | C4 | 1.718881 |
| S2 | N5 | 1.654032 |
| C4 | C21 | 1.455363 |
| C4 | N7 | 1.307016 |
| C6 | C15 | 1.388193 |
| C6 | C8 | 1.385845 |
| C8 | H9 | 1.081775 |
| C8 | C10 | 1.382230 |
| C10 | H11 | 1.084191 |
| C10 | C12 | 1.391553 |
| C12 | C13 | 1.394392 |
| C12 | C17 | 1.490048 |
| C13 | C15 | 1.379358 |
| C13 | H14 | 1.084284 |
| C15 | H16 | 1.082786 |
| C17 | H18 | 1.089711 |
| C17 | H20 | 1.094140 |
| C17 | H19 | 1.090772 |
| C21 | C22 | 1.394766 |
| C21 | C30 | 1.394566 |
| C22 | H23 | 1.084377 |
| C22 | C24 | 1.380980 |
| C24 | H25 | 1.083417 |
| C24 | C26 | 1.386980 |
| C26 | C28 | 1.386508 |
| C26 | H27 | 1.083769 |
| C28 | C30 | 1.381622 |
| C28 | H29 | 1.083575 |
| C30 | H31 | 1.082406 |
Solvation input
| CPCM Dielectric | -0.02045857541210Eh |
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 | -1520.16601879890254 | Eh |
| Nuclear Repulsion | 1630.38447744123619 | Eh |
| Electronic Energy | -3150.53003722723497 | Eh |
| One Electron Energy | -5325.33497892641844 | Eh |
| Two Electron Energy | 2174.80494169918347 | Eh |
| Potential Energy | -3036.67400507253524 | Eh |
| Kinetic Energy | 1516.50798627363270 | Eh |
| Virial Ratio | 2.00241214194609 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.742443830 | 9.515439544 | -2.227004286 |
| y | -11.535424563 | 10.901106723 | -0.634317840 |
| z | -0.338773402 | 1.303276125 | 0.964502722 |
| μ [Debye] | 6.375897860 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1520.1660188 | Eh |
| Final Single Point Energy | -1520.1660188 | Eh |
| CPCM Dielectric | -0.02045858 | Eh |
| Nuclear Repulsion | 1630.38447744 | Eh |
| Zero point vibrational energy | 0.23118922 | Eh |
| Total enthalpy | -1519.91717692 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02460045 | Eh |
| Rotational entropy | 0.01624223 | Eh |
| Translational entropy | 0.02037124 | Eh |
| Final entropy | 0.06121393 | Eh |
| Final Gibbs free energy | -1519.97839084 | Eh |
Report data
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