| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)c1c(nc(s1)NC(=O)[C@H]2CCCN(C2)S(=O)(=O)c3ccc(cc3)F)c4ccccc4 |
| Molar mass | 487.10358 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.32691 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.456957 |
| InChI | InChI=1/C23H22FN3O4S2/c1-15(28)21-20(16-6-3-2-4-7-16)25-23(32-21)26-22(29)17-8-5-13-27(14-17)33(30,31)19-11-9-18(24)10-12-19/h2-4,6-7,9-12,17H,5,8,13-14H2,1H3,(H,25,26,29)/t17-/m0/s1/f/h26H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2240.536842 |
| Input SMILES | O=C([C@H]1CCCN(C1)S(=O)(=O)c1ccc(cc1)F)Nc1sc(c(n1)c1ccccc1)C(=O)C |
| Number of orbitals | 547 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C23H22FN3O4S2/c1-15(28)21-20(16-6-3-2-4-7-16)25-23(32-21)26-22(29)17-8-5-13-27(14-17)33(30,31)19-11-9-18(24)10-12-19/h2-4,6-7,9-12,17H,5,8,13-14H2,1H3,(H,25,26,29)/t17-/m0/s1 |
| Total Energy | -2240.508896 |
| Entropy | 3.136475D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2240.507952 |
| Standard InChI Key | InChIKey=SBDOXADCAGOAHS-KRWDZBQOSA-N |
| Final Isomeric SMILES | CC(=O)[C]1S[C]([N][C]1[C]2[CH][CH][CH][CH][CH]2)NC(=O)[C@H]3CCCN(C3)[S](=O)(=O)[C]4[CH][CH][C](F)[CH][CH]4 |
| SMILES | O=C([C@H]1CCCN(C1)S(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)F)N[C]1S[C]([C]([N]1)[C]1[CH][CH][CH][CH][CH]1)C(=O)C |
| Gibbs energy | -2240.601466 |
| Thermal correction to Energy | 0.484903 |
| Thermal correction to Enthalpy | 0.485847 |
| Thermal correction to Gibbs energy | 0.392333 |
