| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)C[NH+]2CCC[C@@H](C2)C(=O)N[C@@H](C)c3ccc(cc3)N4CCC[C@@H](C4)C |
| Molar mass | 434.31714 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.07711 |
| Number of basis functions | 560 |
| Zero Point Vibrational Energy | 0.690226 |
| InChI | InChI=1/C28H40N3O/c1-21-8-10-24(11-9-21)19-30-16-5-7-26(20-30)28(32)29-23(3)25-12-14-27(15-13-25)31-17-4-6-22(2)18-31/h8-15,22-23,26,30H,4-7,16-20H2,1-3H3,(H,29,32)/t22-,23-,26-/m0/s1/f/h29H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1320.973078 |
| Input SMILES | C[C@H]1CCCN(C1)c1ccc(cc1)[C@@H](NC(=O)[C@H]1CCC[NH+](C1)Cc1ccc(cc1)C)C |
| Number of orbitals | 560 |
| Number of virtual orbitals | 442 |
| Standard InChI | InChI=1S/C28H40N3O/c1-21-8-10-24(11-9-21)19-30-16-5-7-26(20-30)28(32)29-23(3)25-12-14-27(15-13-25)31-17-4-6-22(2)18-31/h8-15,22-23,26,30H,4-7,16-20H2,1-3H3,(H,29,32)/t22-,23-,26-/m0/s1 |
| Total Energy | -1320.943612 |
| Entropy | 3.252557D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1320.942667 |
| Standard InChI Key | InChIKey=SXOUMNMKEMTDQU-FXSPECFOSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)C[NH]2CCC[C@@H](C2)C(=O)N[C@@H](C)[C]3[CH][CH][C]([CH][CH]3)N4CCC[C@H](C)C4 |
| SMILES | C[C@H]1CCC[N@](C1)[C]1[CH][CH][C]([CH][CH]1)[C@@H]([NH][C](=O)[C@H]1CCC[NH](C1)C[C]1[CH][CH][C]([CH][CH]1)C)C |
| Gibbs energy | -1321.039642 |
| Thermal correction to Energy | 0.719692 |
| Thermal correction to Enthalpy | 0.720636 |
| Thermal correction to Gibbs energy | 0.623662 |
