| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2c(c1)c(=O)c3c(o2)C(=O)N([C@H]3c4cccc(c4)OCCC(C)C)CCN5CCOCC5 |
| Molar mass | 490.24677 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.33426 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.633625 |
| InChI | InChI=1/C29H34N2O5/c1-19(2)9-14-35-22-6-4-5-21(18-22)26-25-27(32)23-17-20(3)7-8-24(23)36-28(25)29(33)31(26)11-10-30-12-15-34-16-13-30/h4-8,17-19,26H,9-16H2,1-3H3/t26-/m0/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1600.560408 |
| Input SMILES | CC(CCOc1cccc(c1)[C@@H]1N(CCN2CCOCC2)C(=O)c2c1c(=O)c1c(o2)ccc(c1)C)C |
| Number of orbitals | 608 |
| Number of virtual orbitals | 477 |
| Standard InChI | InChI=1S/C29H34N2O5/c1-19(2)9-14-35-22-6-4-5-21(18-22)26-25-27(32)23-17-20(3)7-8-24(23)36-28(25)29(33)31(26)11-10-30-12-15-34-16-13-30/h4-8,17-19,26H,9-16H2,1-3H3/t26-/m0/s1 |
| Total Energy | -1600.528603 |
| Entropy | 3.415060D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1600.527659 |
| Standard InChI Key | InChIKey=IRFIZOJKHDBTKD-SANMLTNESA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]2OC3=C([C@H]([C]4[CH][CH][CH][C]([CH]4)OCCC(C)C)N(CCN5CCOCC5)C3=O)C(=O)[C]2[CH]1 |
| SMILES | CC(CCO[C]1[CH][CH][CH][C]([CH]1)[C@@H]1N(CCN2CCOCC2)C(=O)C2=C1C(=O)[C]1[C]([CH][CH][C]([CH]1)C)O2)C |
| Gibbs energy | -1600.629479 |
| Thermal correction to Energy | 0.665429 |
| Thermal correction to Enthalpy | 0.666373 |
| Thermal correction to Gibbs energy | 0.564554 |
