| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCOC(=O)c1ccc(cc1)NCC(=O)Nc2ccc(cc2)C(=O)NC[C@H]3CCCO3 |
| Molar mass | 439.21072 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.85072 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.546512 |
| InChI | InChI=1/C24H29N3O5/c1-2-13-32-24(30)18-7-9-19(10-8-18)25-16-22(28)27-20-11-5-17(6-12-20)23(29)26-15-21-4-3-14-31-21/h5-12,21,25H,2-4,13-16H2,1H3,(H,26,29)(H,27,28)/t21-/m1/s1/f/h26-27H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1462.910841 |
| Input SMILES | CCCOC(=O)c1ccc(cc1)NCC(=O)Nc1ccc(cc1)C(=O)NC[C@H]1CCCO1 |
| Number of orbitals | 538 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C24H29N3O5/c1-2-13-32-24(30)18-7-9-19(10-8-18)25-16-22(28)27-20-11-5-17(6-12-20)23(29)26-15-21-4-3-14-31-21/h5-12,21,25H,2-4,13-16H2,1H3,(H,26,29)(H,27,28)/t21-/m1/s1 |
| Total Energy | -1462.881271 |
| Entropy | 3.326446D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1462.880327 |
| Standard InChI Key | InChIKey=DREOWQAHTPWRDB-OAQYLSRUSA-N |
| Final Isomeric SMILES | CCCOC(=O)[C]1[CH][CH][C]([CH][CH]1)NCC(=O)N[C]2[CH][CH][C]([CH][CH]2)C(=O)NC[C@H]3CCCO3 |
| SMILES | CCCOC(=O)[C]1[CH][CH][C]([CH][CH]1)NCC(=O)N[C]1[CH][CH][C]([CH][CH]1)C(=O)NC[C@H]1CCCO1 |
| Gibbs energy | -1462.979505 |
| Thermal correction to Energy | 0.576082 |
| Thermal correction to Enthalpy | 0.577027 |
| Thermal correction to Gibbs energy | 0.477849 |
