| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)C(=O)N(CC2CC2)CC(=O)N3CCc4c(ccs4)[C@@H]3COc5ccc(cc5C)C |
| Molar mass | 502.22901 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.47903 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.628449 |
| InChI | InChI=1/C30H34N2O3S/c1-20-4-9-24(10-5-20)30(34)31(17-23-7-8-23)18-29(33)32-14-12-28-25(13-15-36-28)26(32)19-35-27-11-6-21(2)16-22(27)3/h4-6,9-11,13,15-16,23,26H,7-8,12,14,17-19H2,1-3H3/t26-/m0/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1886.206213 |
| Input SMILES | Cc1ccc(cc1)C(=O)N(CC(=O)N1CCc2c([C@@H]1COc1ccc(cc1C)C)ccs2)CC1CC1 |
| Number of orbitals | 612 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C30H34N2O3S/c1-20-4-9-24(10-5-20)30(34)31(17-23-7-8-23)18-29(33)32-14-12-28-25(13-15-36-28)26(32)19-35-27-11-6-21(2)16-22(27)3/h4-6,9-11,13,15-16,23,26H,7-8,12,14,17-19H2,1-3H3/t26-/m0/s1 |
| Total Energy | -1886.173349 |
| Entropy | 3.553379D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1886.172405 |
| Standard InChI Key | InChIKey=LKHARSOTHWHZBH-SANMLTNESA-N |
| Final Isomeric SMILES | Cc1ccc(cc1)C(=O)N(CC2CC2)CC(=O)N3CCc4sccc4[C@@H]3COc5ccc(C)cc5C |
| SMILES | Cc1ccc(cc1)C(=O)N(CC(=O)N1CCc2c([C@@H]1COc1ccc(cc1C)C)ccs2)CC1CC1 |
| Gibbs energy | -1886.278349 |
| Thermal correction to Energy | 0.661312 |
| Thermal correction to Enthalpy | 0.662256 |
| Thermal correction to Gibbs energy | 0.556313 |
