| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)N2C(=O)[C@@H]3[C@H]4C=C[C@@]([C@@H]3C2=O)(O4)CNC(=O)COc5ccc(cc5Cl)Cl)C(F)(F)F |
| Molar mass | 540.04666 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.89182 |
| Number of basis functions | 582 |
| Zero Point Vibrational Energy | 0.411755 |
| InChI | InChI=1/C24H17Cl2F3N2O5/c25-13-4-5-16(15(26)9-13)35-10-18(32)30-11-23-7-6-17(36-23)19-20(23)22(34)31(21(19)33)14-3-1-2-12(8-14)24(27,28)29/h1-9,17,19-20H,10-11H2,(H,30,32)/t17-,19-,20+,23-/m1/s1/f/h30H |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2618.851497 |
| Input SMILES | O=C(NC[C@@]12C=C[C@@H](O1)[C@@H]1[C@H]2C(=O)N(C1=O)c1cccc(c1)C(F)(F)F)COc1ccc(cc1Cl)Cl |
| Number of orbitals | 582 |
| Number of virtual orbitals | 444 |
| Standard InChI | InChI=1S/C24H17Cl2F3N2O5/c25-13-4-5-16(15(26)9-13)35-10-18(32)30-11-23-7-6-17(36-23)19-20(23)22(34)31(21(19)33)14-3-1-2-12(8-14)24(27,28)29/h1-9,17,19-20H,10-11H2,(H,30,32)/t17-,19-,20+,23-/m1/s1 |
| Total Energy | -2618.822838 |
| Entropy | 3.269931D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2618.821894 |
| Standard InChI Key | InChIKey=ICJUZZNCVUNBGF-OYWYANMWSA-N |
| Final Isomeric SMILES | FC(F)(F)c1cccc(c1)N2C(=O)[C@@H]3[C@@H]4O[C@@](CNC(=O)COc5ccc(Cl)cc5Cl)(C=C4)[C@@H]3C2=O |
| SMILES | O=C(NC[C@@]12C=C[C@@H](O1)[C@@H]1[C@H]2C(=O)N(C1=O)c1cccc(c1)C(F)(F)F)COc1ccc(cc1Cl)Cl |
| Gibbs energy | -2618.919387 |
| Thermal correction to Energy | 0.440414 |
| Thermal correction to Enthalpy | 0.441358 |
| Thermal correction to Gibbs energy | 0.343865 |
