| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](CNC(=O)[C@H]1CN(CC12CC[NH2+]CC2)C(=O)[C@H](C(C)C)Oc3ccccc3)Oc4ccccc4 |
| Molar mass | 494.30188 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.50841 |
| Number of basis functions | 620 |
| Zero Point Vibrational Energy | 0.713055 |
| InChI | InChI=1/C29H40N3O4/c1-21(2)26(36-24-12-8-5-9-13-24)28(34)32-19-25(29(20-32)14-16-30-17-15-29)27(33)31-18-22(3)35-23-10-6-4-7-11-23/h4-13,21-22,25-26H,14-20,30H2,1-3H3,(H,31,33)/t22-,25-,26+/m1/s1/f/h31H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1583.37904 |
| Input SMILES | C[C@@H](Oc1ccccc1)CNC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)[C@H](C(C)C)Oc1ccccc1 |
| Number of orbitals | 620 |
| Number of virtual orbitals | 487 |
| Standard InChI | InChI=1S/C29H40N3O4/c1-21(2)26(36-24-12-8-5-9-13-24)28(34)32-19-25(29(20-32)14-16-30-17-15-29)27(33)31-18-22(3)35-23-10-6-4-7-11-23/h4-13,21-22,25-26H,14-20,30H2,1-3H3,(H,31,33)/t22-,25-,26+/m1/s1 |
| Total Energy | -1583.346309 |
| Entropy | 3.480396D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1583.345365 |
| Standard InChI Key | InChIKey=MFRCGYOODPJKET-RCXJIHSJSA-N |
| Final Isomeric SMILES | CC(C)[C@H](O[C]1[CH][CH][CH][CH][CH]1)C(=O)N2C[C@H](C(=O)NC[C@@H](C)O[C]3[CH][CH][CH][CH][CH]3)C4(CC[NH2]CC4)C2 |
| SMILES | C[C@@H](O[C]1[CH][CH][CH][CH][CH]1)C[NH][C](=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)[C@H](C(C)C)O[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1583.449133 |
| Thermal correction to Energy | 0.745785 |
| Thermal correction to Enthalpy | 0.746729 |
| Thermal correction to Gibbs energy | 0.642961 |
