| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(=O)n([nH]1)c2ccccc2)[C@]3(C4=C(CC(CC4=O)(C)C)N(C3=O)Cc5ccco5)C(F)(F)F |
| Molar mass | 499.17189 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.89345 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.502605 |
| InChI | InChI=1/C26H24F3N3O4/c1-15-20(22(34)32(30-15)16-8-5-4-6-9-16)25(26(27,28)29)21-18(12-24(2,3)13-19(21)33)31(23(25)35)14-17-10-7-11-36-17/h4-11,30H,12-14H2,1-3H3/t25-/m1/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1759.145318 |
| Input SMILES | O=C1CC(C)(C)CC2=C1[C@@](C(=O)N2Cc1ccco1)(c1c(C)[nH]n(c1=O)c1ccccc1)C(F)(F)F |
| Number of orbitals | 588 |
| Number of virtual orbitals | 458 |
| Standard InChI | InChI=1S/C26H24F3N3O4/c1-15-20(22(34)32(30-15)16-8-5-4-6-9-16)25(26(27,28)29)21-18(12-24(2,3)13-19(21)33)31(23(25)35)14-17-10-7-11-36-17/h4-11,30H,12-14H2,1-3H3/t25-/m1/s1 |
| Total Energy | -1759.115396 |
| Entropy | 3.144961D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1759.114452 |
| Standard InChI Key | InChIKey=HLCIJUNESBWBKC-RUZDIDTESA-N |
| Final Isomeric SMILES | CC1=C(C(=O)N(N1)c2ccccc2)[C@@]3(C(=O)N(Cc4occc4)C5=C3C(=O)CC(C)(C)C5)C(F)(F)F |
| SMILES | O=C1CC(C)(C)CC2=C1[C@@](C(=O)N2Cc1ccco1)(c1c(C)[nH]n(c1=O)c1ccccc1)C(F)(F)F |
| Gibbs energy | -1759.208219 |
| Thermal correction to Energy | 0.532526 |
| Thermal correction to Enthalpy | 0.53347 |
| Thermal correction to Gibbs energy | 0.439703 |
