| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)CN(Cc1cccn1C)C(=O)CN(CC=C)C(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F |
| Molar mass | 518.21165 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.73644 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.545369 |
| InChI | InChI=1/C24H28F6N4O2/c1-5-8-33(15-21(35)34(13-16(2)3)14-20-7-6-9-32(20)4)22(36)31-19-11-17(23(25,26)27)10-18(12-19)24(28,29)30/h5-7,9-12,16H,1,8,13-15H2,2-4H3,(H,31,36)/f/h31H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1888.787142 |
| Input SMILES | C=CCN(C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)CC(=O)N(Cc1cccn1C)CC(C)C |
| Number of orbitals | 596 |
| Number of virtual orbitals | 461 |
| Standard InChI | InChI=1S/C24H28F6N4O2/c1-5-8-33(15-21(35)34(13-16(2)3)14-20-7-6-9-32(20)4)22(36)31-19-11-17(23(25,26)27)10-18(12-19)24(28,29)30/h5-7,9-12,16H,1,8,13-15H2,2-4H3,(H,31,36) |
| Total Energy | -1888.753245 |
| Entropy | 3.676908D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1888.7523 |
| Standard InChI Key | InChIKey=ZOEUYELRHIRMST-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)CN(Cc1cccn1C)C(=O)CN(CC=C)C(=O)N[C]2[CH][C]([CH][C]([CH]2)C(F)(F)F)C(F)(F)F |
| SMILES | C=CCN(C(=O)N[C]1[CH][C]([CH][C]([CH]1)C(F)(F)F)C(F)(F)F)CC(=O)N(CC1=[CH][CH]=[CH][N]1C)CC(C)C |
| Gibbs energy | -1888.861927 |
| Thermal correction to Energy | 0.579267 |
| Thermal correction to Enthalpy | 0.580211 |
| Thermal correction to Gibbs energy | 0.470584 |
