| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@@H]2CN(Cc3ccccc3O2)c4c(cc(cn4)NC(=O)c5ccccc5F)C(=O)[O-] |
| Molar mass | 482.15161 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.99792 |
| Number of basis functions | 582 |
| Zero Point Vibrational Energy | 0.472697 |
| InChI | InChI=1/C28H21FN3O4/c29-23-12-6-5-11-21(23)27(33)31-20-14-22(28(34)35)26(30-15-20)32-16-19-10-4-7-13-24(19)36-25(17-32)18-8-2-1-3-9-18/h1-15,25H,16-17H2,(H,31,33)/t25-/m0/s1/f/h31H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1634.366783 |
| Input SMILES | [O-]C(=O)c1cc(cnc1N1C[C@H](Oc2c(C1)cccc2)c1ccccc1)NC(=O)c1ccccc1F |
| Number of orbitals | 582 |
| Number of virtual orbitals | 456 |
| Standard InChI | InChI=1S/C28H21FN3O4/c29-23-12-6-5-11-21(23)27(33)31-20-14-22(28(34)35)26(30-15-20)32-16-19-10-4-7-13-24(19)36-25(17-32)18-8-2-1-3-9-18/h1-15,25H,16-17H2,(H,31,33)/t25-/m0/s1 |
| Total Energy | -1634.339737 |
| Entropy | 3.082576D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1634.338793 |
| Standard InChI Key | InChIKey=CNZKGQYSERIWSS-VWLOTQADSA-N |
| Final Isomeric SMILES | [O]C(=O)[C]1[CH][C]([CH][N][C]1N2C[C]3[CH][CH][CH][CH][C]3O[C@@H](C2)[C]4[CH][CH][CH][CH][CH]4)NC(=O)[C]5[CH][CH][CH][CH][C]5F |
| SMILES | O=[C]([O])[C]1[CH][C]([CH][N][C]1[N@]1C[C@H](O[C]2[C]([CH][CH][CH][CH]2)C1)[C]1[CH][CH][CH][CH][CH]1)NC(=O)[C]1[CH][CH][CH][CH][C]1F |
| Gibbs energy | -1634.4307 |
| Thermal correction to Energy | 0.499742 |
| Thermal correction to Enthalpy | 0.500686 |
| Thermal correction to Gibbs energy | 0.408779 |
