| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C[C@H](C(=O)Nc2ccc(cc2)C(=O)NCC(F)(F)F)N3C(=O)c4ccccc4C3=O |
| Molar mass | 495.14059 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.46351 |
| Number of basis functions | 580 |
| Zero Point Vibrational Energy | 0.456642 |
| InChI | InChI=1/C26H20F3N3O4/c27-26(28,29)15-30-22(33)17-10-12-18(13-11-17)31-23(34)21(14-16-6-2-1-3-7-16)32-24(35)19-8-4-5-9-20(19)25(32)36/h1-13,21H,14-15H2,(H,30,33)(H,31,34)/t21-/m1/s1/f/h30-31H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1757.003936 |
| Input SMILES | O=C([C@H](N1C(=O)c2c(C1=O)cccc2)Cc1ccccc1)Nc1ccc(cc1)C(=O)NCC(F)(F)F |
| Number of orbitals | 580 |
| Number of virtual orbitals | 452 |
| Standard InChI | InChI=1S/C26H20F3N3O4/c27-26(28,29)15-30-22(33)17-10-12-18(13-11-17)31-23(34)21(14-16-6-2-1-3-7-16)32-24(35)19-8-4-5-9-20(19)25(32)36/h1-13,21H,14-15H2,(H,30,33)(H,31,34)/t21-/m1/s1 |
| Total Energy | -1756.975004 |
| Entropy | 3.276036D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1756.97406 |
| Standard InChI Key | InChIKey=HCOAFNHBRRRCHS-OAQYLSRUSA-N |
| Final Isomeric SMILES | FC(F)(F)CNC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)N3C(=O)c4ccccc4C3=O)cc1 |
| SMILES | O=C([C@H](N1C(=O)c2c(C1=O)cccc2)Cc1ccccc1)Nc1ccc(cc1)C(=O)NCC(F)(F)F |
| Gibbs energy | -1757.071735 |
| Thermal correction to Energy | 0.485574 |
| Thermal correction to Enthalpy | 0.486518 |
| Thermal correction to Gibbs energy | 0.388843 |
