| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)N1CCC2(CC1)c3c([nH+]c[nH]3)CCN2)NC(=O)c4cc(c(c(c4)OC)OC)OC |
| Molar mass | 458.24034 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.7114 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.594985 |
| InChI | InChI=1/C23H32N5O5/c1-14(27-21(29)15-11-17(31-2)19(33-4)18(12-15)32-3)22(30)28-9-6-23(7-10-28)20-16(5-8-26-23)24-13-25-20/h11-14,24-26H,5-10H2,1-4H3,(H,27,29)/t14-/m1/s1/f/h27H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1535.377839 |
| Input SMILES | COc1cc(cc(c1OC)OC)C(=O)N[C@@H](C(=O)N1CCC2(CC1)NCCc1c2[nH]c[nH+]1)C |
| Number of orbitals | 559 |
| Number of virtual orbitals | 437 |
| Standard InChI | InChI=1S/C23H32N5O5/c1-14(27-21(29)15-11-17(31-2)19(33-4)18(12-15)32-3)22(30)28-9-6-23(7-10-28)20-16(5-8-26-23)24-13-25-20/h11-14,24-26H,5-10H2,1-4H3,(H,27,29)/t14-/m1/s1 |
| Total Energy | -1535.34836 |
| Entropy | 3.081771D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1535.347415 |
| Standard InChI Key | InChIKey=MYKKLZWEQJTHHP-CQSZACIVSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][C](OC)[C]1OC)[C]([O])N[C@H](C)C(=O)N2CCC3(CC2)NCCC4=C3N[CH]N4 |
| SMILES | CO[C]1[CH][C]([CH][C]([C]1OC)OC)[C]([NH][C@@H](C(=O)N1CC[C@]2(CC1)NCCC1=C2[NH][CH][NH]1)C)[O] |
| Gibbs energy | -1535.439298 |
| Thermal correction to Energy | 0.624464 |
| Thermal correction to Enthalpy | 0.625409 |
| Thermal correction to Gibbs energy | 0.533526 |
