| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](c1ccc(cc1)Cl)NC(=O)CN2C(=O)[C@](NC2=O)(C)c3ccc4c(c3)OCCCO4 |
| Molar mass | 457.14045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.78652 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.481378 |
| InChI | InChI=1/C23H24ClN3O5/c1-14(15-4-7-17(24)8-5-15)25-20(28)13-27-21(29)23(2,26-22(27)30)16-6-9-18-19(12-16)32-11-3-10-31-18/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,25,28)(H,26,30)/t14-,23-/m0/s1/f/h25-26H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1881.673176 |
| Input SMILES | O=C(CN1C(=O)N[C@@](C1=O)(C)c1ccc2c(c1)OCCCO2)N[C@H](c1ccc(cc1)Cl)C |
| Number of orbitals | 532 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C23H24ClN3O5/c1-14(15-4-7-17(24)8-5-15)25-20(28)13-27-21(29)23(2,26-22(27)30)16-6-9-18-19(12-16)32-11-3-10-31-18/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,25,28)(H,26,30)/t14-,23-/m0/s1 |
| Total Energy | -1881.645627 |
| Entropy | 3.115009D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1881.644683 |
| Standard InChI Key | InChIKey=MZKJHFVCZIVFGP-PSLXWICFSA-N |
| Final Isomeric SMILES | C[C@H](NC(=O)CN1C(=O)N[C@@](C)([C]2[CH][CH][C]3OCCCO[C]3[CH]2)C1=O)[C]4[CH][CH][C](Cl)[CH][CH]4 |
| SMILES | O=C(N[C@H]([C]1[CH][CH][C]([CH][CH]1)Cl)C)CN1C(=O)N[C@@](C1=O)(C)[C]1[CH][CH][C]2[C]([CH]1)OCCCO2 |
| Gibbs energy | -1881.737557 |
| Thermal correction to Energy | 0.508926 |
| Thermal correction to Enthalpy | 0.509871 |
| Thermal correction to Gibbs energy | 0.416997 |
