| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCCCN([C@@H](c1ccc(cc1)Cl)C(=O)NC(C)(C)CC(C)(C)C)C(=O)c2ccco2 |
| Molar mass | 474.26492 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.09346 |
| Number of basis functions | 577 |
| Zero Point Vibrational Energy | 0.667822 |
| InChI | InChI=1/C27H39ClN2O3/c1-7-8-9-10-17-30(25(32)22-12-11-18-33-22)23(20-13-15-21(28)16-14-20)24(31)29-27(5,6)19-26(2,3)4/h11-16,18,23H,7-10,17,19H2,1-6H3,(H,29,31)/t23-/m0/s1/f/h29H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1837.457613 |
| Input SMILES | CCCCCCN(C(=O)c1ccco1)[C@H](C(=O)NC(CC(C)(C)C)(C)C)c1ccc(cc1)Cl |
| Number of orbitals | 577 |
| Number of virtual orbitals | 449 |
| Standard InChI | InChI=1S/C27H39ClN2O3/c1-7-8-9-10-17-30(25(32)22-12-11-18-33-22)23(20-13-15-21(28)16-14-20)24(31)29-27(5,6)19-26(2,3)4/h11-16,18,23H,7-10,17,19H2,1-6H3,(H,29,31)/t23-/m0/s1 |
| Total Energy | -1837.423998 |
| Entropy | 3.505953D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1837.423054 |
| Standard InChI Key | InChIKey=HTCXPCLRROMWDR-QHCPKHFHSA-N |
| Final Isomeric SMILES | CCCCCCN([C@@H]([C]1[CH][CH][C](Cl)[CH][CH]1)C(=O)NC(C)(C)CC(C)(C)C)C(=O)c2occc2 |
| SMILES | CCCCCCN([C@H](C(=O)NC(CC(C)(C)C)(C)C)[C]1[CH][CH][C]([CH][CH]1)Cl)C(=O)C1=[CH][CH]=CO1 |
| Gibbs energy | -1837.527584 |
| Thermal correction to Energy | 0.701437 |
| Thermal correction to Enthalpy | 0.702381 |
| Thermal correction to Gibbs energy | 0.597852 |
