| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2c(c1)N(C[C@H](O2)C(=O)Nc3cc(ccc3Oc4ccccc4)Cl)S(=O)(=O)C |
| Molar mass | 472.08597 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.57781 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.438442 |
| InChI | InChI=1/C23H21ClN2O5S/c1-15-8-10-21-19(12-15)26(32(2,28)29)14-22(31-21)23(27)25-18-13-16(24)9-11-20(18)30-17-6-4-3-5-7-17/h3-13,22H,14H2,1-2H3,(H,25,27)/t22-/m0/s1/f/h25H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2222.902807 |
| Input SMILES | O=C([C@H]1Oc2ccc(cc2N(C1)S(=O)(=O)C)C)Nc1cc(Cl)ccc1Oc1ccccc1 |
| Number of orbitals | 530 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C23H21ClN2O5S/c1-15-8-10-21-19(12-15)26(32(2,28)29)14-22(31-21)23(27)25-18-13-16(24)9-11-20(18)30-17-6-4-3-5-7-17/h3-13,22H,14H2,1-2H3,(H,25,27)/t22-/m0/s1 |
| Total Energy | -2222.875843 |
| Entropy | 3.086903D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2222.874899 |
| Standard InChI Key | InChIKey=LBZWPNRLNWEXIX-QFIPXVFZSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]2O[C@@H](CN([C]2[CH]1)[S](C)(=O)=O)C(=O)N[C]3[CH][C](Cl)[CH][CH][C]3O[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | O=C([C@@H]1CN([C]2[C]([CH][CH][C]([CH]2)C)O1)S(=O)(=O)C)N[C]1[CH][C]([CH][CH][C]1O[C]1[CH][CH][CH][CH][CH]1)Cl |
| Gibbs energy | -2222.966935 |
| Thermal correction to Energy | 0.465405 |
| Thermal correction to Enthalpy | 0.46635 |
| Thermal correction to Gibbs energy | 0.374313 |
