| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCC/C=C\C(=O)N(CCC)[C@H](c1ccc(cc1)Cl)C(=O)NC(C)(C)CC(C)(C)C |
| Molar mass | 462.30131 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.11305 |
| Number of basis functions | 570 |
| Zero Point Vibrational Energy | 0.710108 |
| InChI | InChI=1/C27H43ClN2O2/c1-8-10-11-12-13-14-23(31)30(19-9-2)24(21-15-17-22(28)18-16-21)25(32)29-27(6,7)20-26(3,4)5/h13-18,24H,8-12,19-20H2,1-7H3,(H,29,32)/b14-13-/t24-/m1/s1/f/h29H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1764.897926 |
| Input SMILES | CCCN([C@H](c1ccc(cc1)Cl)C(=O)NC(CC(C)(C)C)(C)C)C(=O)/C=C\CCCCC |
| Number of orbitals | 570 |
| Number of virtual orbitals | 444 |
| Standard InChI | InChI=1S/C27H43ClN2O2/c1-8-10-11-12-13-14-23(31)30(19-9-2)24(21-15-17-22(28)18-16-21)25(32)29-27(6,7)20-26(3,4)5/h13-18,24H,8-12,19-20H2,1-7H3,(H,29,32)/b14-13-/t24-/m1/s1 |
| Total Energy | -1764.863236 |
| Entropy | 3.590441D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1764.862292 |
| Standard InChI Key | InChIKey=VDRJHQRMXYBFIZ-QDGLUTFLSA-N |
| Final Isomeric SMILES | CCCCC\C=C/C(=O)N(CCC)[C@H]([C]1[CH][CH][C](Cl)[CH][CH]1)C(=O)NC(C)(C)CC(C)(C)C |
| SMILES | CCCN([C@H]([C]1[CH][CH][C]([CH][CH]1)Cl)[C]([NH]C(CC(C)(C)C)(C)C)=O)C(=O)/C=C\CCCCC |
| Gibbs energy | -1764.969341 |
| Thermal correction to Energy | 0.744798 |
| Thermal correction to Enthalpy | 0.745743 |
| Thermal correction to Gibbs energy | 0.638694 |
