| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1CN2C(=C([C@@H](CC2=O)c3ccc(cc3)C(F)(F)F)C(=O)OCC=C)C |
| Molar mass | 443.17083 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.66788 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.47833 |
| InChI | InChI=1/C25H24F3NO3/c1-4-13-32-24(31)23-17(3)29(15-19-8-6-5-7-16(19)2)22(30)14-21(23)18-9-11-20(12-10-18)25(26,27)28/h4-12,21H,1,13-15H2,2-3H3/t21-/m0/s1 |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1537.588428 |
| Input SMILES | C=CCOC(=O)C1=C(C)N(C(=O)C[C@H]1c1ccc(cc1)C(F)(F)F)Cc1ccccc1C |
| Number of orbitals | 528 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C25H24F3NO3/c1-4-13-32-24(31)23-17(3)29(15-19-8-6-5-7-16(19)2)22(30)14-21(23)18-9-11-20(12-10-18)25(26,27)28/h4-12,21H,1,13-15H2,2-3H3/t21-/m0/s1 |
| Total Energy | -1537.560429 |
| Entropy | 3.162267D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1537.559485 |
| Standard InChI Key | InChIKey=XUXUMSHHZAMIOH-NRFANRHFSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1CN2C(=C([C@@H](CC2=O)[C]3[CH][CH][C]([CH][CH]3)C(F)(F)F)C(=O)OCC=C)C |
| SMILES | C=CCOC(=O)C1=C(C)N(C[C]2[CH][CH][CH][CH][C]2C)C(=O)C[C@H]1[C]1[CH][CH][C]([CH][CH]1)C(F)(F)F |
| Gibbs energy | -1537.653768 |
| Thermal correction to Energy | 0.506329 |
| Thermal correction to Enthalpy | 0.507273 |
| Thermal correction to Gibbs energy | 0.41299 |
