| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(C)c1c(cc(cc1F)NC(=O)C(=O)N2CCC[C@@H](C2)C(=O)NC3CC3)F |
| Molar mass | 394.18165 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.4061 |
| Number of basis functions | 468 |
| Zero Point Vibrational Energy | 0.456954 |
| InChI | InChI=1/C19H24F2N4O3/c1-24(2)16-14(20)8-13(9-15(16)21)23-18(27)19(28)25-7-3-4-11(10-25)17(26)22-12-5-6-12/h8-9,11-12H,3-7,10H2,1-2H3,(H,22,26)(H,23,27)/t11-/m0/s1/f/h22-23H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1374.267365 |
| Input SMILES | O=C(N1CCC[C@@H](C1)C(=O)NC1CC1)C(=O)Nc1cc(F)c(c(c1)F)N(C)C |
| Number of orbitals | 468 |
| Number of virtual orbitals | 364 |
| Standard InChI | InChI=1S/C19H24F2N4O3/c1-24(2)16-14(20)8-13(9-15(16)21)23-18(27)19(28)25-7-3-4-11(10-25)17(26)22-12-5-6-12/h8-9,11-12H,3-7,10H2,1-2H3,(H,22,26)(H,23,27)/t11-/m0/s1 |
| Total Energy | -1374.241572 |
| Entropy | 2.943552D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1374.240628 |
| Standard InChI Key | InChIKey=UNQKVNDVEMFTBT-NSHDSACASA-N |
| Final Isomeric SMILES | CN(C)[C]1[C](F)[CH][C]([CH][C]1F)NC(=O)C(=O)N2CCC[C@@H](C2)C(=O)NC3CC3 |
| SMILES | O=C([C@H]1CCC[N]([C](=O)C(=O)N[C]2[CH][C]([C]([C]([CH]2)F)N(C)C)F)C1)NC1CC1 |
| Gibbs energy | -1374.32839 |
| Thermal correction to Energy | 0.482746 |
| Thermal correction to Enthalpy | 0.483691 |
| Thermal correction to Gibbs energy | 0.395928 |
