| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)C)[C@H](C(=O)NC2CCCCC2)N(C(=O)c3ccc(cc3)OC)C(C)(C)C |
| Molar mass | 450.28824 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.94053 |
| Number of basis functions | 571 |
| Zero Point Vibrational Energy | 0.661463 |
| InChI | InChI=1/C28H38N2O3/c1-19-12-17-24(20(2)18-19)25(26(31)29-22-10-8-7-9-11-22)30(28(3,4)5)27(32)21-13-15-23(33-6)16-14-21/h12-18,22,25H,7-11H2,1-6H3,(H,29,31)/t25-/m1/s1/f/h29H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1415.280757 |
| Input SMILES | COc1ccc(cc1)C(=O)N(C(C)(C)C)[C@H](c1ccc(cc1C)C)C(=O)NC1CCCCC1 |
| Number of orbitals | 571 |
| Number of virtual orbitals | 449 |
| Standard InChI | InChI=1S/C28H38N2O3/c1-19-12-17-24(20(2)18-19)25(26(31)29-22-10-8-7-9-11-22)30(28(3,4)5)27(32)21-13-15-23(33-6)16-14-21/h12-18,22,25H,7-11H2,1-6H3,(H,29,31)/t25-/m1/s1 |
| Total Energy | -1415.249135 |
| Entropy | 3.248030D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1415.248191 |
| Standard InChI Key | InChIKey=RFTJZETUBFDGLJ-RUZDIDTESA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)C(=O)N([C@H]([C]2[CH][CH][C](C)[CH][C]2C)C(=O)NC3CCCCC3)C(C)(C)C |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)C(=O)N(C(C)(C)C)[C@H]([C]1[CH][CH][C]([CH][C]1C)C)[C]([NH]C1CCCCC1)=O |
| Gibbs energy | -1415.345031 |
| Thermal correction to Energy | 0.693084 |
| Thermal correction to Enthalpy | 0.694029 |
| Thermal correction to Gibbs energy | 0.597189 |
