| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)COc2cccc(c2)C(=O)C3=C(C(=O)N[C@@H]3c4ccc(cc4)C(C)C)[O-] |
| Molar mass | 440.18618 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.31166 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.510757 |
| InChI | InChI=1/C28H26NO4/c1-17(2)20-11-13-21(14-12-20)25-24(27(31)28(32)29-25)26(30)22-5-4-6-23(15-22)33-16-19-9-7-18(3)8-10-19/h4-15,17,25H,16H2,1-3H3,(H,29,32)/t25-/m1/s1/f/h29H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1428.883575 |
| Input SMILES | Cc1ccc(cc1)COc1cccc(c1)C(=O)C1=C([O-])C(=O)N[C@@H]1c1ccc(cc1)C(C)C |
| Number of orbitals | 547 |
| Number of virtual orbitals | 430 |
| Standard InChI | InChI=1S/C28H26NO4/c1-17(2)20-11-13-21(14-12-20)25-24(27(31)28(32)29-25)26(30)22-5-4-6-23(15-22)33-16-19-9-7-18(3)8-10-19/h4-15,17,25H,16H2,1-3H3,(H,29,32)/t25-/m1/s1 |
| Total Energy | -1428.854819 |
| Entropy | 3.233138D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1428.853875 |
| Standard InChI Key | InChIKey=ZAQSTZOOBBTFNY-RUZDIDTESA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)CO[C]2[CH][CH][CH][C]([CH]2)C(=O)[C]3[C@H](NC(=O)C3=O)[C]4[CH][CH][C]([CH][CH]4)C(C)C |
| SMILES | O=C1N[C@@H]([C]([C]1=O)[C](=O)[C]1[CH][CH][CH][C]([CH]1)OC[C]1[CH][CH][C]([CH][CH]1)C)[C]1[CH][CH][C]([CH][CH]1)C(C)C |
| Gibbs energy | -1428.950271 |
| Thermal correction to Energy | 0.539513 |
| Thermal correction to Enthalpy | 0.540458 |
| Thermal correction to Gibbs energy | 0.444061 |
