| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCNC(=O)[C@@H]([C@H](C)c1ccccc1)N(c2ccccc2Cl)C(=O)[C@@H]3CCC(=O)N3 |
| Molar mass | 455.19757 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.9242 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.554854 |
| InChI | InChI=1/C25H30ClN3O3/c1-3-4-16-27-24(31)23(17(2)18-10-6-5-7-11-18)29(21-13-9-8-12-19(21)26)25(32)20-14-15-22(30)28-20/h5-13,17,20,23H,3-4,14-16H2,1-2H3,(H,27,31)(H,28,30)/t17-,20+,23-/m1/s1/f/h27-28H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1811.08661 |
| Input SMILES | CCCCNC(=O)[C@H](N(c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1)[C@@H](c1ccccc1)C |
| Number of orbitals | 544 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C25H30ClN3O3/c1-3-4-16-27-24(31)23(17(2)18-10-6-5-7-11-18)29(21-13-9-8-12-19(21)26)25(32)20-14-15-22(30)28-20/h5-13,17,20,23H,3-4,14-16H2,1-2H3,(H,27,31)(H,28,30)/t17-,20+,23-/m1/s1 |
| Total Energy | -1811.056744 |
| Entropy | 3.232970D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1811.0558 |
| Standard InChI Key | InChIKey=AKWUFQAIYKXIOK-DHJUGAMNSA-N |
| Final Isomeric SMILES | CCCCNC(=O)[C@@H]([C@H](C)[C]1[CH][CH][CH][CH][CH]1)N([C]2[CH][CH][CH][CH][C]2Cl)C(=O)[C@@H]3CCC(=O)N3 |
| SMILES | CCCCNC(=O)[C@H](N([C]1[CH][CH][CH][CH][C]1Cl)C(=O)[C@@H]1CCC(=O)N1)[C@@H]([C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -1811.152191 |
| Thermal correction to Energy | 0.58472 |
| Thermal correction to Enthalpy | 0.585664 |
| Thermal correction to Gibbs energy | 0.489273 |
