GENERAL INFO
| Title: | THIOTIXENE_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285763 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C23H30N3O2S2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.387678 |
| C1 | C2 | 1.383149 |
| C1 | H15 | 1.081746 |
| C2 | C3 | 1.392104 |
| C2 | H16 | 1.082850 |
| C3 | C7 | 1.477278 |
| C3 | C4 | 1.396075 |
| C4 | S21 | 1.764533 |
| C4 | C5 | 1.389889 |
| C5 | C6 | 1.383475 |
| C5 | H17 | 1.082605 |
| C6 | H18 | 1.081865 |
| C7 | C9 | 1.478957 |
| C7 | C22 | 1.338487 |
| C8 | S21 | 1.746212 |
| C8 | C9 | 1.398776 |
| C8 | C14 | 1.397371 |
| C9 | C10 | 1.386576 |
| C10 | C12 | 1.382492 |
| C10 | H11 | 1.080319 |
| C12 | S48 | 1.759562 |
| C12 | C13 | 1.389930 |
| C13 | C14 | 1.381082 |
| C13 | H19 | 1.081737 |
| C14 | H20 | 1.082490 |
| C22 | C24 | 1.515321 |
| C22 | H23 | 1.083554 |
| C24 | C27 | 1.531504 |
| C24 | H26 | 1.090500 |
| C24 | H25 | 1.089314 |
| C27 | N42 | 1.496840 |
| C27 | H29 | 1.089970 |
| C27 | H28 | 1.087974 |
| C30 | C32 | 1.515169 |
| C30 | N42 | 1.493343 |
| C30 | H33 | 1.090531 |
| C30 | H34 | 1.087516 |
| C31 | C35 | 1.514731 |
| C31 | N42 | 1.497063 |
| C31 | H37 | 1.089791 |
| C31 | H36 | 1.089115 |
| C32 | N43 | 1.447150 |
| C32 | H39 | 1.103445 |
| C32 | H38 | 1.090271 |
| C35 | N43 | 1.447851 |
| C35 | H41 | 1.101460 |
| C35 | H40 | 1.090561 |
| N42 | H60 | 1.035549 |
| N43 | C44 | 1.451661 |
| C44 | H47 | 1.100143 |
| C44 | H45 | 1.089311 |
| C44 | H46 | 1.089240 |
| S48 | N51 | 1.620826 |
| S48 | O49 | 1.453416 |
| S48 | O50 | 1.428629 |
| N51 | C56 | 1.463578 |
| N51 | C52 | 1.462246 |
| C52 | H53 | 1.092720 |
| C52 | H54 | 1.088632 |
| C52 | H55 | 1.085247 |
| C56 | H59 | 1.091788 |
| C56 | H57 | 1.088822 |
| C56 | H58 | 1.088449 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2005.47664163 | Eh |
| Nuclear Repulsion | 3474.89460682 | Eh |
| Electronic Energy | -5480.37124845 | Eh |
| One Electron Energy | -9629.15344753 | Eh |
| Two Electron Energy | 4148.78219908 | Eh |
| Potential Energy | -4002.81475984 | Eh |
| Kinetic Energy | 1997.33811821 | Eh |
| Virial Ratio | 2.00407468 | |
| Dispersion correction | -0.037705925 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.06754 | -32.96992 | 2.09761 |
| y | -11.05741 | 9.94282 | -1.11459 |
| z | -1.13532 | 1.75770 | 0.62238 |
| μ [Debye] | 6.24147 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2005.47664163 | Eh |
| Final Single Point Energy | -2005.52307766 | |
| Nuclear Repulsion | 3474.89460682 | Eh |
| Zero point vibrational energy | 0.51267899 | Eh |
| Dispersion correction | -0.037705925 | Eh |
| Total enthalpy | -2004.98147684 | Eh |
| Final Gibbs free energy | -2005.06411296 | Eh |
Report data
This HTML file
