| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)CC(C)(C)c1ccc(cc1)OC[C@@H](C[NH2+]C2CC[NH+](CC2)Cc3ccccc3)O |
| Molar mass | 454.35593 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.52037 |
| Number of basis functions | 587 |
| Zero Point Vibrational Energy | 0.770842 |
| InChI | InChI=1/C29H46N2O2/c1-28(2,3)22-29(4,5)24-11-13-27(14-12-24)33-21-26(32)19-30-25-15-17-31(18-16-25)20-23-9-7-6-8-10-23/h6-14,25-26,31-32H,15-22,30H2,1-5H3/t26-/m1/s1 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1382.30023 |
| Input SMILES | O[C@H](C[NH2+]C1CC[NH+](CC1)Cc1ccccc1)COc1ccc(cc1)C(CC(C)(C)C)(C)C |
| Number of orbitals | 587 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C29H46N2O2/c1-28(2,3)22-29(4,5)24-11-13-27(14-12-24)33-21-26(32)19-30-25-15-17-31(18-16-25)20-23-9-7-6-8-10-23/h6-14,25-26,31-32H,15-22,30H2,1-5H3/t26-/m1/s1 |
| Total Energy | -1382.268283 |
| Entropy | 3.381955D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1382.267339 |
| Standard InChI Key | InChIKey=HOKJBGJIPTXLAA-AREMUKBSSA-N |
| Final Isomeric SMILES | CC(C)(C)CC(C)(C)[C]1[CH][CH][C]([CH][CH]1)OC[C@H](O)C[NH2]C2CC[NH](CC2)C[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | O[C@@H](CO[C]1[CH][CH][C]([CH][CH]1)C(CC(C)(C)C)(C)C)C[NH2]C1CC[NH](CC1)C[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1382.368172 |
| Thermal correction to Energy | 0.802788 |
| Thermal correction to Enthalpy | 0.803732 |
| Thermal correction to Gibbs energy | 0.702899 |
