| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)C(=O)Nc2ccc(cc2)[C@@H]3[C@@H](N(C(=O)O3)Cc4cccc(c4)C)C(=O)NC5CC5 |
| Molar mass | 483.21581 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.08202 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.570666 |
| InChI | InChI=1/C29H29N3O4/c1-18-6-8-22(9-7-18)27(33)30-23-12-10-21(11-13-23)26-25(28(34)31-24-14-15-24)32(29(35)36-26)17-20-5-3-4-19(2)16-20/h3-13,16,24-26H,14-15,17H2,1-2H3,(H,30,33)(H,31,34)/t25-,26-/m1/s1/f/h30-31H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1577.351151 |
| Input SMILES | Cc1ccc(cc1)C(=O)Nc1ccc(cc1)[C@H]1OC(=O)N([C@H]1C(=O)NC1CC1)Cc1cccc(c1)C |
| Number of orbitals | 598 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C29H29N3O4/c1-18-6-8-22(9-7-18)27(33)30-23-12-10-21(11-13-23)26-25(28(34)31-24-14-15-24)32(29(35)36-26)17-20-5-3-4-19(2)16-20/h3-13,16,24-26H,14-15,17H2,1-2H3,(H,30,33)(H,31,34)/t25-,26-/m1/s1 |
| Total Energy | -1577.319872 |
| Entropy | 3.483113D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1577.318928 |
| Standard InChI Key | InChIKey=UEDLVJJCQLKLDG-CLJLJLNGSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)C(=O)N[C]2[CH][CH][C]([CH][CH]2)[C@H]3OC(=O)N(C[C]4[CH][CH][CH][C](C)[CH]4)[C@H]3C(=O)NC5CC5 |
| SMILES | C[C]1[CH][CH][C]([CH][CH]1)C(=O)N[C]1[CH][CH][C]([CH][CH]1)[C@H]1OC(=O)N([C@H]1C(=O)NC1CC1)C[C]1[CH][CH][CH][C]([CH]1)C |
| Gibbs energy | -1577.422777 |
| Thermal correction to Energy | 0.601945 |
| Thermal correction to Enthalpy | 0.602889 |
| Thermal correction to Gibbs energy | 0.49904 |
