| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)Oc2cccc(c2)[C@H](CC(=O)N[C@H]3CCCc4c3cccc4)NC(=O)N |
| Molar mass | 429.20524 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.86597 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.525229 |
| InChI | InChI=1/C26H27N3O3/c27-26(31)29-24(19-10-6-13-21(16-19)32-20-11-2-1-3-12-20)17-25(30)28-23-15-7-9-18-8-4-5-14-22(18)23/h1-6,8,10-14,16,23-24H,7,9,15,17H2,(H,28,30)(H3,27,29,31)/t23-,24-/m0/s1/f/h28-29H,27H2 |
| Number of occupied orbitals | 114 |
| Energy at 0K | -1387.777522 |
| Input SMILES | NC(=O)N[C@H](c1cccc(c1)Oc1ccccc1)CC(=O)N[C@H]1CCCc2c1cccc2 |
| Number of orbitals | 534 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C26H27N3O3/c27-26(31)29-24(19-10-6-13-21(16-19)32-20-11-2-1-3-12-20)17-25(30)28-23-15-7-9-18-8-4-5-14-22(18)23/h1-6,8,10-14,16,23-24H,7,9,15,17H2,(H,28,30)(H3,27,29,31)/t23-,24-/m0/s1 |
| Total Energy | -1387.750945 |
| Entropy | 3.104209D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1387.750001 |
| Standard InChI Key | InChIKey=SEHOVTTUQFZOLL-ZEQRLZLVSA-N |
| Final Isomeric SMILES | NC(=O)N[C@@H](CC(=O)N[C@H]1CCC[C]2[CH][CH][CH][CH][C]12)[C]3[CH][CH][CH][C]([CH]3)O[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | NC(=O)N[C@H]([C]1[CH][CH][CH][C]([CH]1)O[C]1[CH][CH][CH][CH][CH]1)CC(=O)N[C@H]1CCC[C]2[C]1[CH][CH][CH][CH]2 |
| Gibbs energy | -1387.842553 |
| Thermal correction to Energy | 0.551806 |
| Thermal correction to Enthalpy | 0.55275 |
| Thermal correction to Gibbs energy | 0.460197 |
