| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@H]2c3cc(ccc3CCN2C(=O)C4CC4)OCc5nc(co5)C(=O)NCC6CC6 |
| Molar mass | 485.23146 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.85318 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.596825 |
| InChI | InChI=1/C29H31N3O4/c1-18-2-6-21(7-3-18)27-24-14-23(11-10-20(24)12-13-32(27)29(34)22-8-9-22)35-17-26-31-25(16-36-26)28(33)30-15-19-4-5-19/h2-3,6-7,10-11,14,16,19,22,27H,4-5,8-9,12-13,15,17H2,1H3,(H,30,33)/t27-/m0/s1/f/h30H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1578.402132 |
| Input SMILES | Cc1ccc(cc1)[C@@H]1N(CCc2c1cc(OCc1occ(n1)C(=O)NCC1CC1)cc2)C(=O)C1CC1 |
| Number of orbitals | 602 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C29H31N3O4/c1-18-2-6-21(7-3-18)27-24-14-23(11-10-20(24)12-13-32(27)29(34)22-8-9-22)35-17-26-31-25(16-36-26)28(33)30-15-19-4-5-19/h2-3,6-7,10-11,14,16,19,22,27H,4-5,8-9,12-13,15,17H2,1H3,(H,30,33)/t27-/m0/s1 |
| Total Energy | -1578.370975 |
| Entropy | 3.469663D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1578.370031 |
| Standard InChI Key | InChIKey=GXZSEUVQIXMQCR-MHZLTWQESA-N |
| Final Isomeric SMILES | Cc1ccc(cc1)[C@@H]2N(CCc3ccc(OCc4occ(n4)C(=O)NCC5CC5)cc23)C(=O)C6CC6 |
| SMILES | Cc1ccc(cc1)[C@@H]1N(CCc2c1cc(OCc1occ(n1)C(=O)NCC1CC1)cc2)C(=O)C1CC1 |
| Gibbs energy | -1578.473479 |
| Thermal correction to Energy | 0.627982 |
| Thermal correction to Enthalpy | 0.628926 |
| Thermal correction to Gibbs energy | 0.525478 |
