| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1C(=O)Nc2cc(c(nc2)N3CCN(CC3)c4ccc(cc4)F)C(=O)[O-])F |
| Molar mass | 437.14252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.49642 |
| Number of basis functions | 518 |
| Zero Point Vibrational Energy | 0.421362 |
| InChI | InChI=1/C23H19F2N4O3/c24-16-3-1-15(2-4-16)22(30)27-18-13-20(23(31)32)21(26-14-18)29-11-9-28(10-12-29)19-7-5-17(25)6-8-19/h1-8,13-14H,9-12H2,(H,27,30)/f/h27H |
| Number of occupied orbitals | 114 |
| Energy at 0K | -1522.920871 |
| Input SMILES | Fc1ccc(cc1)N1CCN(CC1)c1ncc(cc1C(=O)[O-])NC(=O)c1ccc(cc1)F |
| Number of orbitals | 518 |
| Number of virtual orbitals | 404 |
| Standard InChI | InChI=1S/C23H19F2N4O3/c24-16-3-1-15(2-4-16)22(30)27-18-13-20(23(31)32)21(26-14-18)29-11-9-28(10-12-29)19-7-5-17(25)6-8-19/h1-8,13-14H,9-12H2,(H,27,30) |
| Total Energy | -1522.896033 |
| Entropy | 2.870870D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1522.895089 |
| Standard InChI Key | InChIKey=ZXKVWFCHCGZKNT-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O][C]([O])[C]1[CH][C]([CH][N][C]1N2CCN(CC2)[C]3[CH][CH][C](F)[CH][CH]3)NC(=O)[C]4[CH][CH][C](F)[CH][CH]4 |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)[N@@]1CC[N@](CC1)[C]1[N][CH][C]([CH][C]1[C]([O])[O])NC(=O)[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -1522.980684 |
| Thermal correction to Energy | 0.4462 |
| Thermal correction to Enthalpy | 0.447145 |
| Thermal correction to Gibbs energy | 0.361549 |
