| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCNC(=O)[C@H](c1ccc(cc1)C(F)(F)F)N(Cc2ccc(o2)C)C(=O)c3cccc(c3O)O |
| Molar mass | 504.18721 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.29698 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.537124 |
| InChI | InChI=1/C26H27F3N2O5/c1-3-4-14-30-24(34)22(17-9-11-18(12-10-17)26(27,28)29)31(15-19-13-8-16(2)36-19)25(35)20-6-5-7-21(32)23(20)33/h5-13,22,32-33H,3-4,14-15H2,1-2H3,(H,30,34)/t22-/m0/s1/f/h30H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1781.314083 |
| Input SMILES | CCCCNC(=O)[C@@H](N(C(=O)c1cccc(c1O)O)Cc1ccc(o1)C)c1ccc(cc1)C(F)(F)F |
| Number of orbitals | 594 |
| Number of virtual orbitals | 462 |
| Standard InChI | InChI=1S/C26H27F3N2O5/c1-3-4-14-30-24(34)22(17-9-11-18(12-10-17)26(27,28)29)31(15-19-13-8-16(2)36-19)25(35)20-6-5-7-21(32)23(20)33/h5-13,22,32-33H,3-4,14-15H2,1-2H3,(H,30,34)/t22-/m0/s1 |
| Total Energy | -1781.281178 |
| Entropy | 3.609089D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1781.280234 |
| Standard InChI Key | InChIKey=PFZYAPRHVFTMGG-QFIPXVFZSA-N |
| Final Isomeric SMILES | CCCCNC(=O)[C@@H](N(Cc1oc(C)cc1)C(=O)c2cccc(O)c2O)c3ccc(cc3)C(F)(F)F |
| SMILES | CCCCNC(=O)[C@@H](N(C(=O)c1cccc(c1O)O)Cc1ccc(o1)C)c1ccc(cc1)C(F)(F)F |
| Gibbs energy | -1781.387839 |
| Thermal correction to Energy | 0.57003 |
| Thermal correction to Enthalpy | 0.570974 |
| Thermal correction to Gibbs energy | 0.463369 |
