| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCCc1ccc(cc1)C(=O)Nc2ccc(cc2)[C@@H]3C(=C(N(C(=O)N3)CCC)C)C(=O)OCC |
| Molar mass | 491.27841 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.85508 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.667397 |
| InChI | InChI=1/C29H37N3O4/c1-5-8-9-10-21-11-13-23(14-12-21)27(33)30-24-17-15-22(16-18-24)26-25(28(34)36-7-3)20(4)32(19-6-2)29(35)31-26/h11-18,26H,5-10,19H2,1-4H3,(H,30,33)(H,31,35)/t26-/m1/s1/f/h30-31H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1581.941999 |
| Input SMILES | CCCCCc1ccc(cc1)C(=O)Nc1ccc(cc1)[C@H]1NC(=O)N(C(=C1C(=O)OCC)C)CCC |
| Number of orbitals | 614 |
| Number of virtual orbitals | 482 |
| Standard InChI | InChI=1S/C29H37N3O4/c1-5-8-9-10-21-11-13-23(14-12-21)27(33)30-24-17-15-22(16-18-24)26-25(28(34)36-7-3)20(4)32(19-6-2)29(35)31-26/h11-18,26H,5-10,19H2,1-4H3,(H,30,33)(H,31,35)/t26-/m1/s1 |
| Total Energy | -1581.907232 |
| Entropy | 3.693040D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1581.906287 |
| Standard InChI Key | InChIKey=UBKPKKMBMIGFHY-AREMUKBSSA-N |
| Final Isomeric SMILES | CCCCC[C]1[CH][CH][C]([CH][CH]1)C(=O)N[C]2[CH][CH][C]([CH][CH]2)[C@H]3NC(=O)N(CCC)C(=C3C(=O)OCC)C |
| SMILES | CCCCC[C]1[CH][CH][C]([CH][CH]1)C(=O)N[C]1[CH][CH][C]([CH][CH]1)[C@H]1NC(=O)N(C(=C1C(=O)OCC)C)CCC |
| Gibbs energy | -1582.016395 |
| Thermal correction to Energy | 0.702164 |
| Thermal correction to Enthalpy | 0.703108 |
| Thermal correction to Gibbs energy | 0.593 |
