| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1)NC[C@@H]2[C@@H](C(=O)N2c3ccc(cc3)OCC)Oc4ccc(cc4)Cl |
| Molar mass | 466.16594 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.99794 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.523309 |
| InChI | InChI=1/C26H27ClN2O4/c1-3-31-21-13-7-19(8-14-21)28-17-24-25(33-23-11-5-18(27)6-12-23)26(30)29(24)20-9-15-22(16-10-20)32-4-2/h5-16,24-25,28H,3-4,17H2,1-2H3/t24-,25+/m1/s1 |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1867.569777 |
| Input SMILES | CCOc1ccc(cc1)NC[C@@H]1[C@H](Oc2ccc(cc2)Cl)C(=O)N1c1ccc(cc1)OCC |
| Number of orbitals | 553 |
| Number of virtual orbitals | 430 |
| Standard InChI | InChI=1S/C26H27ClN2O4/c1-3-31-21-13-7-19(8-14-21)28-17-24-25(33-23-11-5-18(27)6-12-23)26(30)29(24)20-9-15-22(16-10-20)32-4-2/h5-16,24-25,28H,3-4,17H2,1-2H3/t24-,25+/m1/s1 |
| Total Energy | -1867.540569 |
| Entropy | 3.248734D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1867.539624 |
| Standard InChI Key | InChIKey=YUSBHZGUVILNGL-RPBOFIJWSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)NC[C@@H]2[C@H](O[C]3[CH][CH][C](Cl)[CH][CH]3)C(=O)N2[C]4[CH][CH][C]([CH][CH]4)OCC |
| SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)NC[C@@H]1[C@H](O[C]2[CH][CH][C]([CH][CH]2)Cl)C(=O)N1[C]1[CH][CH][C]([CH][CH]1)OCC |
| Gibbs energy | -1867.636485 |
| Thermal correction to Energy | 0.552518 |
| Thermal correction to Enthalpy | 0.553462 |
| Thermal correction to Gibbs energy | 0.456601 |
