| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1c(c(c(n1C)C)C(=O)[C@H](C)N(CC=C)C(=O)c2ccc(cc2)C(F)(F)F)C |
| Molar mass | 464.19229 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.95549 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.516861 |
| InChI | InChI=1/C24H27F3N2O4/c1-7-13-29(22(31)17-9-11-18(12-10-17)24(25,26)27)16(5)21(30)19-14(3)20(23(32)33-8-2)28(6)15(19)4/h7,9-12,16H,1,8,13H2,2-6H3/t16-/m0/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1630.731857 |
| Input SMILES | C=CCN([C@H](C(=O)c1c(C)c(n(c1C)C)C(=O)OCC)C)C(=O)c1ccc(cc1)C(F)(F)F |
| Number of orbitals | 549 |
| Number of virtual orbitals | 427 |
| Standard InChI | InChI=1S/C24H27F3N2O4/c1-7-13-29(22(31)17-9-11-18(12-10-17)24(25,26)27)16(5)21(30)19-14(3)20(23(32)33-8-2)28(6)15(19)4/h7,9-12,16H,1,8,13H2,2-6H3/t16-/m0/s1 |
| Total Energy | -1630.699928 |
| Entropy | 3.403153D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1630.698984 |
| Standard InChI Key | InChIKey=CFEHZQKWOXMJAW-INIZCTEOSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[C](C)[C]([C](C)N1C)C(=O)[C@H](C)N(CC=C)C(=O)[C]2[CH][CH][C]([CH][CH]2)C(F)(F)F |
| SMILES | C=CCN([C@H](C(=O)[C]1[C]([C]([N]([C]1C)C)C(=O)OCC)C)C)C(=O)[C]1[CH][CH][C]([CH][CH]1)C(F)(F)F |
| Gibbs energy | -1630.800449 |
| Thermal correction to Energy | 0.548789 |
| Thermal correction to Enthalpy | 0.549733 |
| Thermal correction to Gibbs energy | 0.448269 |
