| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | N[C@@H](CC(=O)N1CCNC[C@H]1Cc2ccccc2)Cc3cc(F)c(F)cc3F |
| Molar mass | 391.18715 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.25945 |
| Number of basis functions | 468 |
| Zero Point Vibrational Energy | 0.459948 |
| InChI | InChI=1/C21H24F3N3O/c22-18-12-20(24)19(23)10-15(18)9-16(25)11-21(28)27-7-6-26-13-17(27)8-14-4-2-1-3-5-14/h1-5,10,12,16-17,26H,6-9,11,13,25H2/t16-,17-/m1/s1 |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1345.252942 |
| Input SMILES | N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCNC[C@H]1Cc1ccccc1 |
| Number of orbitals | 468 |
| Number of virtual orbitals | 365 |
| Standard InChI | InChI=1S/C21H24F3N3O/c22-18-12-20(24)19(23)10-15(18)9-16(25)11-21(28)27-7-6-26-13-17(27)8-14-4-2-1-3-5-14/h1-5,10,12,16-17,26H,6-9,11,13,25H2/t16-,17-/m1/s1 |
| Total Energy | -1345.229272 |
| Entropy | 2.737951D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1345.228328 |
| Standard InChI Key | InChIKey=QIQKWBMHNYJKBE-IAGOWNOFSA-N |
| Final Isomeric SMILES | N[C@H](C[C]1[CH][C](F)[C](F)[CH][C]1F)CC(=O)N2CCNC[C@H]2C[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | N[C@H](C[C]1[CH][C]([C]([CH][C]1F)F)F)CC(=O)N1CCNC[C@H]1C[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1345.30996 |
| Thermal correction to Energy | 0.483618 |
| Thermal correction to Enthalpy | 0.484562 |
| Thermal correction to Gibbs energy | 0.40293 |
