| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc-2c(c1)Cc3c2ccc(c3)[C@H](CC(=O)[O-])NC(=O)OCC4c5ccccc5-c6c4cccc6 |
| Molar mass | 474.17053 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.29669 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.511623 |
| InChI | InChI=1/C31H24NO4/c33-30(34)17-29(20-13-14-23-21(16-20)15-19-7-1-2-8-22(19)23)32-31(35)36-18-28-26-11-5-3-9-24(26)25-10-4-6-12-27(25)28/h1-14,16,28-29H,15,17-18H2,(H,32,35)/t29-/m0/s1/f/h32H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1541.404307 |
| Input SMILES | [O-]C(=O)C[C@@H](c1ccc2-c3c(Cc2c1)cccc3)NC(=O)OCC1c2ccccc2-c2c1cccc2 |
| Number of orbitals | 588 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C31H24NO4/c33-30(34)17-29(20-13-14-23-21(16-20)15-19-7-1-2-8-22(19)23)32-31(35)36-18-28-26-11-5-3-9-24(26)25-10-4-6-12-27(25)28/h1-14,16,28-29H,15,17-18H2,(H,32,35)/t29-/m0/s1 |
| Total Energy | -1541.377129 |
| Entropy | 3.072380D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1541.376185 |
| Standard InChI Key | InChIKey=XSPSDKNLRJKUJG-LJAQVGFWSA-N |
| Final Isomeric SMILES | [O]C(=O)C[C@H](NC(=O)OCC1[C]2[CH][CH][CH][CH][C]2[C]3[CH][CH][CH][CH][C]13)[C]4[CH][CH][C]5[C]([CH]4)C[C]6[CH][CH][CH][CH][C]56 |
| SMILES | O=[C]([O])C[C@@H]([C]1[CH][CH][C]2[C]([CH]1)C[C]1[C]2[CH][CH][CH][CH]1)[NH][C](=O)OC[C@@H]1[C]2[CH][CH][CH][CH][C]2[C]2[C]1[CH][CH][CH][CH]2 |
| Gibbs energy | -1541.467788 |
| Thermal correction to Energy | 0.538801 |
| Thermal correction to Enthalpy | 0.539745 |
| Thermal correction to Gibbs energy | 0.448142 |
