| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2cc(ccc2c1)NC(=O)COC(=O)C[C@@H]3C(=O)Nc4cc(ccc4S3)C(F)(F)F |
| Molar mass | 474.08611 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.3533 |
| Number of basis functions | 533 |
| Zero Point Vibrational Energy | 0.396808 |
| InChI | InChI=1/C23H17F3N2O4S/c24-23(25,26)15-6-8-18-17(10-15)28-22(31)19(33-18)11-21(30)32-12-20(29)27-16-7-5-13-3-1-2-4-14(13)9-16/h1-10,19H,11-12H2,(H,27,29)(H,28,31)/t19-/m1/s1/f/h27-28H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1984.741843 |
| Input SMILES | O=C(C[C@H]1Sc2ccc(cc2NC1=O)C(F)(F)F)OCC(=O)Nc1ccc2c(c1)cccc2 |
| Number of orbitals | 533 |
| Number of virtual orbitals | 411 |
| Standard InChI | InChI=1S/C23H17F3N2O4S/c24-23(25,26)15-6-8-18-17(10-15)28-22(31)19(33-18)11-21(30)32-12-20(29)27-16-7-5-13-3-1-2-4-14(13)9-16/h1-10,19H,11-12H2,(H,27,29)(H,28,31)/t19-/m1/s1 |
| Total Energy | -1984.715126 |
| Entropy | 3.161697D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1984.714182 |
| Standard InChI Key | InChIKey=UUNJFKGCYWVMBL-LJQANCHMSA-N |
| Final Isomeric SMILES | FC(F)(F)[C]1[CH][CH][C]2S[C@H](CC(=O)OCC(=O)N[C]3[CH][C]4C=CC=C[C]4C=C3)C(=O)N[C]2[CH]1 |
| SMILES | O=C(N[C]1[CH]=[CH][C]2[C]([CH]1)[CH]=[CH][CH]=[CH]2)COC(=O)C[C@H]1S[C]2[CH][CH][C]([CH][C]2NC1=O)C(F)(F)F |
| Gibbs energy | -1984.808448 |
| Thermal correction to Energy | 0.423525 |
| Thermal correction to Enthalpy | 0.424469 |
| Thermal correction to Gibbs energy | 0.330203 |
