| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1c(cc(cc1C(F)(F)F)NC(=O)N(Cc2nc(co2)C(=O)NC3CC3)C4CC4)C(F)(F)F |
| Molar mass | 476.12831 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.73264 |
| Number of basis functions | 531 |
| Zero Point Vibrational Energy | 0.405375 |
| InChI | InChI=1/C20H18F6N4O3/c21-19(22,23)10-5-11(20(24,25)26)7-13(6-10)28-18(32)30(14-3-4-14)8-16-29-15(9-33-16)17(31)27-12-1-2-12/h5-7,9,12,14H,1-4,8H2,(H,27,31)(H,28,32)/f/h27-28H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1806.464653 |
| Input SMILES | O=C(N(C1CC1)Cc1occ(n1)C(=O)NC1CC1)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F |
| Number of orbitals | 531 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C20H18F6N4O3/c21-19(22,23)10-5-11(20(24,25)26)7-13(6-10)28-18(32)30(14-3-4-14)8-16-29-15(9-33-16)17(31)27-12-1-2-12/h5-7,9,12,14H,1-4,8H2,(H,27,31)(H,28,32) |
| Total Energy | -1806.436205 |
| Entropy | 3.335502D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1806.435261 |
| Standard InChI Key | InChIKey=VIYPRYQIGJWCLE-UHFFFAOYSA-N |
| Final Isomeric SMILES | FC(F)(F)[C]1[CH][C]([CH][C]([CH]1)C(F)(F)F)NC(=O)N(Cc2occ(n2)C(=O)NC3CC3)C4CC4 |
| SMILES | O=C(N(C1CC1)CC1=[N][C](=CO1)C(=O)NC1CC1)N[C]1[CH][C]([CH][C]([CH]1)C(F)(F)F)C(F)(F)F |
| Gibbs energy | -1806.534709 |
| Thermal correction to Energy | 0.433823 |
| Thermal correction to Enthalpy | 0.434768 |
| Thermal correction to Gibbs energy | 0.335319 |
