| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C[C@H](NC(=O)COc4ccc(C23CC1CC(CC(C1)C2)C3)cc4)C(=O)N[C@H]5CC(=O)OC5O |
| Molar mass | 498.27299 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.08094 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.685726 |
| InChI | InChI=1/C28H38N2O6/c1-16(2)7-22(26(33)30-23-11-25(32)36-27(23)34)29-24(31)15-35-21-5-3-20(4-6-21)28-12-17-8-18(13-28)10-19(9-17)14-28/h3-6,16-19,22-23,27,34H,7-15H2,1-2H3,(H,29,31)(H,30,33)/t17-,18+,19-,22-,23-,27+,28-/m0/s1/f/h29-30H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1639.900401 |
| Input SMILES | CC(C[C@@H](C(=O)N[C@H]1CC(=O)OC1O)NC(=O)COc1ccc(cc1)C12CC3CC(C2)CC(C1)C3)C |
| Number of orbitals | 616 |
| Number of virtual orbitals | 482 |
| Standard InChI | InChI=1S/C28H38N2O6/c1-16(2)7-22(26(33)30-23-11-25(32)36-27(23)34)29-24(31)15-35-21-5-3-20(4-6-21)28-12-17-8-18(13-28)10-19(9-17)14-28/h3-6,16-19,22-23,27,34H,7-15H2,1-2H3,(H,29,31)(H,30,33)/t17-,18+,19-,22-,23-,27+,28-/m0/s1 |
| Total Energy | -1639.868822 |
| Entropy | 3.422975D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1639.867878 |
| Standard InChI Key | InChIKey=XYCUMHUELFVFMY-OZAFCAJZSA-N |
| Final Isomeric SMILES | CC(C)C[C@H](NC(=O)CO[C]1[CH][CH][C]([CH][CH]1)C23CC4CC(CC(C4)C2)C3)C(=O)N[C@H]5CC(=O)O[C@H]5O |
| SMILES | CC(C[C@@H](C(=O)N[C@H]1CC(=O)O[C@H]1O)NC(=O)CO[C]1[CH][CH][C]([CH][CH]1)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C |
| Gibbs energy | -1639.969934 |
| Thermal correction to Energy | 0.717304 |
| Thermal correction to Enthalpy | 0.718249 |
| Thermal correction to Gibbs energy | 0.616192 |
