| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)CCC[C@]2(CNC(=O)Nc3cc(ccc3F)N4CCOC4=O)O |
| Molar mass | 399.15943 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.97944 |
| Number of basis functions | 479 |
| Zero Point Vibrational Energy | 0.443732 |
| InChI | InChI=1/C21H22FN3O4/c22-17-8-7-15(25-10-11-29-20(25)27)12-18(17)24-19(26)23-13-21(28)9-3-5-14-4-1-2-6-16(14)21/h1-2,4,6-8,12,28H,3,5,9-11,13H2,(H2,23,24,26)/t21-/m1/s1/f/h23-24H |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1369.89403 |
| Input SMILES | O=C(Nc1cc(ccc1F)N1CCOC1=O)NC[C@]1(O)CCCc2c1cccc2 |
| Number of orbitals | 479 |
| Number of virtual orbitals | 374 |
| Standard InChI | InChI=1S/C21H22FN3O4/c22-17-8-7-15(25-10-11-29-20(25)27)12-18(17)24-19(26)23-13-21(28)9-3-5-14-4-1-2-6-16(14)21/h1-2,4,6-8,12,28H,3,5,9-11,13H2,(H2,23,24,26)/t21-/m1/s1 |
| Total Energy | -1369.870219 |
| Entropy | 2.760423D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1369.869275 |
| Standard InChI Key | InChIKey=WQRJPPBFVSFGOR-OAQYLSRUSA-N |
| Final Isomeric SMILES | O[C@]1(CCC[C]2[CH][CH][CH][CH][C]12)CNC(=O)N[C]3[CH][C]([CH][CH][C]3F)N4CCOC4=O |
| SMILES | O=C(N[C]1[CH][C]([CH][CH][C]1F)N1CCOC1=O)NC[C@]1(O)CCC[C]2[C]1[CH][CH][CH][CH]2 |
| Gibbs energy | -1369.951577 |
| Thermal correction to Energy | 0.467544 |
| Thermal correction to Enthalpy | 0.468488 |
| Thermal correction to Gibbs energy | 0.386186 |
