| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1NC(=O)N2CCN(CC2)c3c(c(nc(n3)C)C)Cc4cccc(c4)C(F)(F)F)C |
| Molar mass | 497.24025 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.64828 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.578181 |
| InChI | InChI=1/C27H30F3N5O/c1-17-7-5-8-18(2)24(17)33-26(36)35-13-11-34(12-14-35)25-23(19(3)31-20(4)32-25)16-21-9-6-10-22(15-21)27(28,29)30/h5-10,15H,11-14,16H2,1-4H3,(H,33,36)/f/h33H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1684.829507 |
| Input SMILES | Cc1nc(C)c(c(n1)N1CCN(CC1)C(=O)Nc1c(C)cccc1C)Cc1cccc(c1)C(F)(F)F |
| Number of orbitals | 600 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C27H30F3N5O/c1-17-7-5-8-18(2)24(17)33-26(36)35-13-11-34(12-14-35)25-23(19(3)31-20(4)32-25)16-21-9-6-10-22(15-21)27(28,29)30/h5-10,15H,11-14,16H2,1-4H3,(H,33,36) |
| Total Energy | -1684.797487 |
| Entropy | 3.509542D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1684.796543 |
| Standard InChI Key | InChIKey=YLZHZOMEQUAUJY-UHFFFAOYSA-N |
| Final Isomeric SMILES | Cc1nc(C)c(Cc2cccc(c2)C(F)(F)F)c(n1)N3CCN(CC3)C(=O)Nc4c(C)cccc4C |
| SMILES | Cc1nc(C)c(c(n1)N1CCN(CC1)C(=O)Nc1c(C)cccc1C)Cc1cccc(c1)C(F)(F)F |
| Gibbs energy | -1684.90118 |
| Thermal correction to Energy | 0.610202 |
| Thermal correction to Enthalpy | 0.611146 |
| Thermal correction to Gibbs energy | 0.506509 |
