| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(n1c2cccc(c2)F)C)C(=O)CN3C(=O)[C@@](NC3=O)(C)c4ccc(cc4)C#N |
| Molar mass | 444.15977 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.60963 |
| Number of basis functions | 537 |
| Zero Point Vibrational Energy | 0.449856 |
| InChI | InChI=1/C25H21FN4O3/c1-15-11-21(16(2)30(15)20-6-4-5-19(26)12-20)22(31)14-29-23(32)25(3,28-24(29)33)18-9-7-17(13-27)8-10-18/h4-12H,14H2,1-3H3,(H,28,33)/t25-/m1/s1/f/h28H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1500.377785 |
| Input SMILES | N#Cc1ccc(cc1)[C@@]1(C)NC(=O)N(C1=O)CC(=O)c1cc(n(c1C)c1cccc(c1)F)C |
| Number of orbitals | 537 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C25H21FN4O3/c1-15-11-21(16(2)30(15)20-6-4-5-19(26)12-20)22(31)14-29-23(32)25(3,28-24(29)33)18-9-7-17(13-27)8-10-18/h4-12H,14H2,1-3H3,(H,28,33)/t25-/m1/s1 |
| Total Energy | -1500.349923 |
| Entropy | 3.076002D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1500.348979 |
| Standard InChI Key | InChIKey=HWPVWRKFFNUHGA-RUZDIDTESA-N |
| Final Isomeric SMILES | C[C]1[C](C=C(C)N1[C]2[CH][CH][CH][C](F)[CH]2)C(=O)CN3C(=O)N[C@](C)([C]4[CH][CH][C]([CH][CH]4)C#N)C3=O |
| SMILES | N#C[C]1[CH][CH][C]([CH][CH]1)[C@@]1(C)NC(=O)N(C1=O)CC(=O)[C]1[CH]=C(N([C]1C)[C]1[CH][CH][CH][C]([CH]1)F)C |
| Gibbs energy | -1500.44069 |
| Thermal correction to Energy | 0.477718 |
| Thermal correction to Enthalpy | 0.478662 |
| Thermal correction to Gibbs energy | 0.38695 |
