| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCC/C=C/C(=O)N(c1ccccc1Cl)[C@H](c2ccccc2O)C(=O)NC(C)(C)CC(C)(C)C |
| Molar mass | 512.28057 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.66679 |
| Number of basis functions | 626 |
| Zero Point Vibrational Energy | 0.708736 |
| InChI | InChI=1/C30H41ClN2O3/c1-7-8-9-10-11-20-26(35)33(24-18-14-13-17-23(24)31)27(22-16-12-15-19-25(22)34)28(36)32-30(5,6)21-29(2,3)4/h11-20,27,34H,7-10,21H2,1-6H3,(H,32,36)/b20-11+/t27-/m1/s1/f/h32H |
| Number of occupied orbitals | 138 |
| Energy at 0K | -1952.195737 |
| Input SMILES | CCCCC/C=C/C(=O)N([C@H](c1ccccc1O)C(=O)NC(CC(C)(C)C)(C)C)c1ccccc1Cl |
| Number of orbitals | 626 |
| Number of virtual orbitals | 488 |
| Standard InChI | InChI=1S/C30H41ClN2O3/c1-7-8-9-10-11-20-26(35)33(24-18-14-13-17-23(24)31)27(22-16-12-15-19-25(22)34)28(36)32-30(5,6)21-29(2,3)4/h11-20,27,34H,7-10,21H2,1-6H3,(H,32,36)/b20-11+/t27-/m1/s1 |
| Total Energy | -1952.159314 |
| Entropy | 3.687607D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1952.15837 |
| Standard InChI Key | InChIKey=CMAUOMLVTFIYTF-WXBZFINPSA-N |
| Final Isomeric SMILES | CCCCC\C=C\C(=O)N([C]1[CH][CH][CH][CH][C]1Cl)[C@H]([C]2[CH][CH][CH][CH][C]2O)C(=O)NC(C)(C)CC(C)(C)C |
| SMILES | CCCCC/C=C/C(=O)N([C@H]([C]1[CH][CH][CH][CH][C]1O)[C]([NH]C(CC(C)(C)C)(C)C)=O)[C]1[CH][CH][CH][CH][C]1Cl |
| Gibbs energy | -1952.268316 |
| Thermal correction to Energy | 0.745159 |
| Thermal correction to Enthalpy | 0.746103 |
| Thermal correction to Gibbs energy | 0.636157 |
