| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[C@H](c1ccc2c(c1)OCCO2)NC(=O)CN3C(=O)[C@@](NC3=O)(C)c4ccc5ccccc5c4 |
| Molar mass | 487.21072 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.60909 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.572477 |
| InChI | InChI=1/C28H29N3O5/c1-17(2)25(20-9-11-22-23(15-20)36-13-12-35-22)29-24(32)16-31-26(33)28(3,30-27(31)34)21-10-8-18-6-4-5-7-19(18)14-21/h4-11,14-15,17,25H,12-13,16H2,1-3H3,(H,29,32)(H,30,34)/t25-,28-/m1/s1/f/h29-30H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1614.373548 |
| Input SMILES | O=C(CN1C(=O)N[C@](C1=O)(C)c1ccc2c(c1)cccc2)N[C@@H](c1ccc2c(c1)OCCO2)C(C)C |
| Number of orbitals | 598 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C28H29N3O5/c1-17(2)25(20-9-11-22-23(15-20)36-13-12-35-22)29-24(32)16-31-26(33)28(3,30-27(31)34)21-10-8-18-6-4-5-7-19(18)14-21/h4-11,14-15,17,25H,12-13,16H2,1-3H3,(H,29,32)(H,30,34)/t25-,28-/m1/s1 |
| Total Energy | -1614.343589 |
| Entropy | 3.229180D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1614.342645 |
| Standard InChI Key | InChIKey=NLEGHZMAOJCUHZ-LEAFIULHSA-N |
| Final Isomeric SMILES | CC(C)[C@@H](NC(=O)CN1C(=O)N[C@@](C)(C1=O)C2=C[C]3C=CC=C[C]3C=C2)[C]4[CH][CH][C]5OCCO[C]5[CH]4 |
| SMILES | O=C(N[C@@H]([C]1[CH][CH][C]2[C]([CH]1)OCCO2)C(C)C)CN1C(=O)N[C@](C1=O)(C)[C]1[CH]=[CH][C]2[C]([CH]=1)[CH]=[CH][CH]=[CH]2 |
| Gibbs energy | -1614.438923 |
| Thermal correction to Energy | 0.602435 |
| Thermal correction to Enthalpy | 0.60338 |
| Thermal correction to Gibbs energy | 0.507102 |
