| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1Cc2cc(ccc2N1C(=O)COC(=O)C3(CCCCC3)c4cccc(c4)Cl)S(=O)(=O)N |
| Molar mass | 490.13292 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.44121 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.52141 |
| InChI | InChI=1/C24H27ClN2O5S/c1-16-12-17-13-20(33(26,30)31)8-9-21(17)27(16)22(28)15-32-23(29)24(10-3-2-4-11-24)18-6-5-7-19(25)14-18/h5-9,13-14,16H,2-4,10-12,15H2,1H3,(H2,26,30,31)/t16-/m0/s1/f/h26H2 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2264.217854 |
| Input SMILES | Clc1cccc(c1)C1(CCCCC1)C(=O)OCC(=O)N1[C@@H](C)Cc2c1ccc(c2)S(=O)(=O)N |
| Number of orbitals | 557 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C24H27ClN2O5S/c1-16-12-17-13-20(33(26,30)31)8-9-21(17)27(16)22(28)15-32-23(29)24(10-3-2-4-11-24)18-6-5-7-19(25)14-18/h5-9,13-14,16H,2-4,10-12,15H2,1H3,(H2,26,30,31)/t16-/m0/s1 |
| Total Energy | -2264.189107 |
| Entropy | 3.150830D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2264.188163 |
| Standard InChI Key | InChIKey=PNFYZAWQZDKPGU-INIZCTEOSA-N |
| Final Isomeric SMILES | C[C@H]1C[C]2[CH][C]([CH][CH][C]2N1C(=O)COC(=O)C3(CCCCC3)[C]4[CH][CH][CH][C](Cl)[CH]4)[S](N)(=O)=O |
| SMILES | C[C@H]1C[C]2[C]([CH][CH][C]([CH]2)S(=O)(=O)N)N1C(=O)COC(=O)C1(CCCCC1)[C]1[CH][CH][CH][C]([CH]1)Cl |
| Gibbs energy | -2264.282105 |
| Thermal correction to Energy | 0.550157 |
| Thermal correction to Enthalpy | 0.551101 |
| Thermal correction to Gibbs energy | 0.45716 |
