| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)Nc1ccc(c(c1)F)C(=O)CN2C(=O)[C@@](NC2=O)(C)c3ccc4c(c3)OCCO4 |
| Molar mass | 441.13361 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.48691 |
| Number of basis functions | 520 |
| Zero Point Vibrational Energy | 0.432213 |
| InChI | InChI=1/C22H20FN3O6/c1-12(27)24-14-4-5-15(16(23)10-14)17(28)11-26-20(29)22(2,25-21(26)30)13-3-6-18-19(9-13)32-8-7-31-18/h3-6,9-10H,7-8,11H2,1-2H3,(H,24,27)(H,25,30)/t22-/m1/s1/f/h24-25H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1556.345333 |
| Input SMILES | CC(=O)Nc1ccc(c(c1)F)C(=O)CN1C(=O)N[C@](C1=O)(C)c1ccc2c(c1)OCCO2 |
| Number of orbitals | 520 |
| Number of virtual orbitals | 405 |
| Standard InChI | InChI=1S/C22H20FN3O6/c1-12(27)24-14-4-5-15(16(23)10-14)17(28)11-26-20(29)22(2,25-21(26)30)13-3-6-18-19(9-13)32-8-7-31-18/h3-6,9-10H,7-8,11H2,1-2H3,(H,24,27)(H,25,30)/t22-/m1/s1 |
| Total Energy | -1556.318567 |
| Entropy | 3.025558D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1556.317623 |
| Standard InChI Key | InChIKey=JXMQNMYAYWSTPX-JOCHJYFZSA-N |
| Final Isomeric SMILES | CC(=O)N[C]1[CH][CH][C]([C](F)[CH]1)C(=O)CN2C(=O)N[C@](C)([C]3[CH][CH][C]4OCCO[C]4[CH]3)C2=O |
| SMILES | CC(=O)N[C]1[CH][CH][C]([C]([CH]1)F)C(=O)CN1C(=O)N[C@](C1=O)(C)[C]1[CH][CH][C]2[C]([CH]1)OCCO2 |
| Gibbs energy | -1556.40783 |
| Thermal correction to Energy | 0.458979 |
| Thermal correction to Enthalpy | 0.459923 |
| Thermal correction to Gibbs energy | 0.369716 |
