| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1)N2[C@H](c3c(=O)c4cc(ccc4oc3C2=O)F)c5ccc(c(c5)OC)OCC |
| Molar mass | 489.15877 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.485 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.505222 |
| InChI | InChI=1/C28H24FNO6/c1-4-34-19-10-8-18(9-11-19)30-25(16-6-12-22(35-5-2)23(14-16)33-3)24-26(31)20-15-17(29)7-13-21(20)36-27(24)28(30)32/h6-15,25H,4-5H2,1-3H3/t25-/m0/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1676.828562 |
| Input SMILES | CCOc1ccc(cc1)N1[C@@H](c2ccc(c(c2)OC)OCC)c2c(C1=O)oc1c(c2=O)cc(cc1)F |
| Number of orbitals | 588 |
| Number of virtual orbitals | 460 |
| Standard InChI | InChI=1S/C28H24FNO6/c1-4-34-19-10-8-18(9-11-19)30-25(16-6-12-22(35-5-2)23(14-16)33-3)24-26(31)20-15-17(29)7-13-21(20)36-27(24)28(30)32/h6-15,25H,4-5H2,1-3H3/t25-/m0/s1 |
| Total Energy | -1676.798573 |
| Entropy | 3.228040D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1676.797628 |
| Standard InChI Key | InChIKey=FTLUASZTZGUTNF-VWLOTQADSA-N |
| Final Isomeric SMILES | CCOc1ccc(cc1)N2[C@@H](c3ccc(OCC)c(OC)c3)C4=C(Oc5ccc(F)cc5C4=O)C2=O |
| SMILES | CCOc1ccc(cc1)N1[C@@H](c2ccc(c(c2)OC)OCC)c2c(C1=O)oc1c(c2=O)cc(cc1)F |
| Gibbs energy | -1676.893872 |
| Thermal correction to Energy | 0.535212 |
| Thermal correction to Enthalpy | 0.536156 |
| Thermal correction to Gibbs energy | 0.439913 |
