| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)CC(=O)C1=C(C(=O)N([C@@H]1c2ccccc2OC)CC3(CCCC3)c4ccccc4)[O-] |
| Molar mass | 446.23313 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.78214 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.586964 |
| InChI | InChI=1/C28H32NO4/c1-19(2)17-22(30)24-25(21-13-7-8-14-23(21)33-3)29(27(32)26(24)31)18-28(15-9-10-16-28)20-11-5-4-6-12-20/h4-8,11-14,19,25H,9-10,15-18H2,1-3H3/t25-/m1/s1 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1432.277492 |
| Input SMILES | COc1ccccc1[C@@H]1C(=C(C(=O)N1CC1(CCCC1)c1ccccc1)[O-])C(=O)CC(C)C |
| Number of orbitals | 559 |
| Number of virtual orbitals | 439 |
| Standard InChI | InChI=1S/C28H32NO4/c1-19(2)17-22(30)24-25(21-13-7-8-14-23(21)33-3)29(27(32)26(24)31)18-28(15-9-10-16-28)20-11-5-4-6-12-20/h4-8,11-14,19,25H,9-10,15-18H2,1-3H3/t25-/m1/s1 |
| Total Energy | -1432.248211 |
| Entropy | 3.132048D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1432.247267 |
| Standard InChI Key | InChIKey=YGGMHXNTTGJWOA-RUZDIDTESA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1[C@@H]2[C](C(=O)CC(C)C)C(=O)C(=O)N2CC3(CCCC3)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CO[C]1[CH][CH][CH][CH][C]1[C@@H]1[C]([C](=O)CC(C)C)[C](=O)C(=O)N1CC1(CCCC1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1432.340649 |
| Thermal correction to Energy | 0.616245 |
| Thermal correction to Enthalpy | 0.617189 |
| Thermal correction to Gibbs energy | 0.523806 |
