GENERAL INFO
| Title: | THIOTIXENE_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285764 |
| 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 | 1.387261 |
| C1 | C2 | 1.383950 |
| C1 | H15 | 1.081849 |
| C2 | C3 | 1.392256 |
| C2 | H16 | 1.082778 |
| C3 | C7 | 1.481789 |
| C3 | C4 | 1.393908 |
| C4 | S21 | 1.762541 |
| C4 | C5 | 1.389013 |
| C5 | C6 | 1.383894 |
| C5 | H17 | 1.082627 |
| C6 | H18 | 1.081874 |
| C7 | C9 | 1.481721 |
| C7 | C22 | 1.339026 |
| C8 | S21 | 1.746635 |
| C8 | C9 | 1.401012 |
| C8 | C14 | 1.398245 |
| C9 | C10 | 1.391780 |
| C10 | C12 | 1.383697 |
| C10 | H11 | 1.079912 |
| C12 | S49 | 1.755115 |
| C12 | C13 | 1.391536 |
| C13 | C14 | 1.376809 |
| C13 | H19 | 1.082147 |
| C14 | H20 | 1.082514 |
| C22 | C24 | 1.500754 |
| C22 | H23 | 1.086494 |
| C24 | C27 | 1.555977 |
| C24 | H25 | 1.091409 |
| C24 | H26 | 1.085583 |
| C27 | N42 | 1.459132 |
| C27 | H28 | 1.091055 |
| C27 | H29 | 1.090469 |
| C30 | C32 | 1.515063 |
| C30 | N42 | 1.446876 |
| C30 | H33 | 1.098174 |
| C30 | H34 | 1.090758 |
| C31 | C35 | 1.514945 |
| C31 | N42 | 1.448201 |
| C31 | H37 | 1.102433 |
| C31 | H36 | 1.090637 |
| C32 | N43 | 1.492778 |
| C32 | H39 | 1.090346 |
| C32 | H38 | 1.089126 |
| C35 | N43 | 1.492578 |
| C35 | H41 | 1.090198 |
| C35 | H40 | 1.088817 |
| N43 | C45 | 1.479711 |
| N43 | H44 | 1.039281 |
| C45 | H48 | 1.087875 |
| C45 | H47 | 1.087092 |
| C45 | H46 | 1.086993 |
| S49 | N52 | 1.624500 |
| S49 | O50 | 1.454803 |
| S49 | O51 | 1.431359 |
| N52 | C53 | 1.463784 |
| N52 | C57 | 1.463107 |
| C53 | H54 | 1.093072 |
| C53 | H55 | 1.088349 |
| C53 | H56 | 1.085379 |
| C57 | H60 | 1.092317 |
| C57 | H58 | 1.088894 |
| C57 | H59 | 1.088111 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2005.47891939 | Eh |
| Nuclear Repulsion | 3549.55710599 | Eh |
| Electronic Energy | -5555.03602539 | Eh |
| One Electron Energy | -9779.16233879 | Eh |
| Two Electron Energy | 4224.12631341 | Eh |
| Potential Energy | -4002.82775452 | Eh |
| Kinetic Energy | 1997.34883513 | Eh |
| Virial Ratio | 2.00407044 | |
| Dispersion correction | -0.040632246 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.99829 | -21.88422 | 3.11407 |
| y | -10.95318 | 9.76386 | -1.18932 |
| z | -3.62610 | 4.63707 | 1.01097 |
| μ [Debye] | 8.85407 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2005.47891939 | Eh |
| Final Single Point Energy | -2005.52824646 | |
| Nuclear Repulsion | 3549.55710599 | Eh |
| Zero point vibrational energy | 0.51283882 | Eh |
| Dispersion correction | -0.040632246 | Eh |
| Total enthalpy | -2004.98659708 | Eh |
| Final Gibbs free energy | -2005.06875992 | Eh |
Report data
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