| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1COc2ccc(cc2)C(=O)C3=C(C(=O)N([C@H]3c4ccccc4)Cc5ccco5)[O-] |
| Molar mass | 478.16545 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.25942 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.506599 |
| InChI | InChI=1/C30H24NO5/c1-20-8-5-6-11-23(20)19-36-24-15-13-22(14-16-24)28(32)26-27(21-9-3-2-4-10-21)31(30(34)29(26)33)18-25-12-7-17-35-25/h2-17,27H,18-19H2,1H3/t27-/m0/s1 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1578.284708 |
| Input SMILES | O=C(C1=C([O-])C(=O)N([C@H]1c1ccccc1)Cc1ccco1)c1ccc(cc1)OCc1ccccc1C |
| Number of orbitals | 588 |
| Number of virtual orbitals | 462 |
| Standard InChI | InChI=1S/C30H24NO5/c1-20-8-5-6-11-23(20)19-36-24-15-13-22(14-16-24)28(32)26-27(21-9-3-2-4-10-21)31(30(34)29(26)33)18-25-12-7-17-35-25/h2-17,27H,18-19H2,1H3/t27-/m0/s1 |
| Total Energy | -1578.255738 |
| Entropy | 3.226732D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1578.254794 |
| Standard InChI Key | InChIKey=VPZPIUPJXOUQHF-MHZLTWQESA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1CO[C]2[CH][CH][C]([CH][CH]2)C(=O)[C]3[C@H]([C]4[CH][CH][CH][CH][CH]4)N(Cc5occc5)C(=O)C3=O |
| SMILES | O=C1[C](=O)[C]([C](=O)[C]2[CH][CH][C]([CH][CH]2)OC[C]2[CH][CH][CH][CH][C]2C)[C@@H](N1CC1=[CH][CH]=CO1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1578.350999 |
| Thermal correction to Energy | 0.535568 |
| Thermal correction to Enthalpy | 0.536513 |
| Thermal correction to Gibbs energy | 0.440307 |
