| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1C(=c2cc(ccc2=[NH+]1)Cl)CCNC(=S)Nc3ccc(cc3)OC(F)(F)F |
| Molar mass | 428.08112 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.56879 |
| Number of basis functions | 464 |
| Zero Point Vibrational Energy | 0.376596 |
| InChI | InChI=1/C19H19ClF3N3OS/c1-11-15(16-10-12(20)2-7-17(16)25-11)8-9-24-18(28)26-13-3-5-14(6-4-13)27-19(21,22)23/h2-7,10-11,24-26,28H,8-9H2,1H3/t11-/m1/s1 |
| Number of occupied orbitals | 110 |
| Energy at 0K | -2122.937394 |
| Input SMILES | S=C(Nc1ccc(cc1)OC(F)(F)F)NCCC1=c2cc(Cl)ccc2=[NH+][C@@H]1C |
| Number of orbitals | 464 |
| Number of virtual orbitals | 354 |
| Standard InChI | InChI=1S/C19H19ClF3N3OS/c1-11-15(16-10-12(20)2-7-17(16)25-11)8-9-24-18(28)26-13-3-5-14(6-4-13)27-19(21,22)23/h2-7,10-11,24-26,28H,8-9H2,1H3/t11-/m1/s1 |
| Total Energy | -2122.913044 |
| Entropy | 2.867147D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2122.9121 |
| Standard InChI Key | InChIKey=GTWYXRFHUYPILU-LLVKDONJSA-N |
| Final Isomeric SMILES | C[C@H]1N[C]2C=CC(=CC2=C1CCN[C](S)N[C]3[CH][CH][C]([CH][CH]3)OC(F)(F)F)Cl |
| SMILES | C[C@H]1[NH][C]2[C](=C1CCN[C]([NH][C]1[CH][CH][C]([CH][CH]1)OC(F)(F)F)S)[CH]=[C]([CH]=[CH]2)Cl |
| Gibbs energy | -2122.997584 |
| Thermal correction to Energy | 0.400946 |
| Thermal correction to Enthalpy | 0.40189 |
| Thermal correction to Gibbs energy | 0.316407 |
