| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCCOc1ccc(cc1OC)[C@@H]2c3c(=O)c4cc(c(cc4oc3C(=O)N2CCCOC)C)Cl |
| Molar mass | 513.19182 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.67085 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.600394 |
| InChI | InChI=1/C28H32ClNO6/c1-5-6-7-13-35-21-10-9-18(15-23(21)34-4)25-24-26(31)19-16-20(29)17(2)14-22(19)36-27(24)28(32)30(25)11-8-12-33-3/h9-10,14-16,25H,5-8,11-13H2,1-4H3/t25-/m1/s1 |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2041.44351 |
| Input SMILES | COCCCN1C(=O)c2c([C@H]1c1ccc(c(c1)OC)OCCCCC)c(=O)c1c(o2)cc(c(c1)Cl)C |
| Number of orbitals | 608 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C28H32ClNO6/c1-5-6-7-13-35-21-10-9-18(15-23(21)34-4)25-24-26(31)19-16-20(29)17(2)14-22(19)36-27(24)28(32)30(25)11-8-12-33-3/h9-10,14-16,25H,5-8,11-13H2,1-4H3/t25-/m1/s1 |
| Total Energy | -2041.409233 |
| Entropy | 3.600839D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2041.408289 |
| Standard InChI Key | InChIKey=NPKXBAREJATDEL-RUZDIDTESA-N |
| Final Isomeric SMILES | CCCCCO[C]1[CH][CH][C]([CH][C]1OC)[C@H]2N(CCCOC)C(=O)C3=C2C(=O)[C]4[CH][C](Cl)[C](C)[CH][C]4O3 |
| SMILES | CCCCCO[C]1[CH][CH][C]([CH][C]1OC)[C@H]1N(CCCOC)C(=O)C2=C1C(=O)[C]1[C]([CH][C]([C]([CH]1)Cl)C)O2 |
| Gibbs energy | -2041.515648 |
| Thermal correction to Energy | 0.634671 |
| Thermal correction to Enthalpy | 0.635616 |
| Thermal correction to Gibbs energy | 0.528256 |
