| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C[NH+](Cc2cccc(c2)Cl)Cc3nc(co3)C(=O)NCc4ccc(cc4)F |
| Molar mass | 464.15411 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.83739 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.4928 |
| InChI | InChI=1/C26H24ClFN3O2/c27-22-8-4-7-21(13-22)16-31(15-20-5-2-1-3-6-20)17-25-30-24(18-33-25)26(32)29-14-19-9-11-23(28)12-10-19/h1-13,18,31H,14-17H2,(H,29,32)/f/h29H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1869.861233 |
| Input SMILES | Fc1ccc(cc1)CNC(=O)c1coc(n1)C[NH+](Cc1cccc(c1)Cl)Cc1ccccc1 |
| Number of orbitals | 547 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C26H24ClFN3O2/c27-22-8-4-7-21(13-22)16-31(15-20-5-2-1-3-6-20)17-25-30-24(18-33-25)26(32)29-14-19-9-11-23(28)12-10-19/h1-13,18,31H,14-17H2,(H,29,32) |
| Total Energy | -1869.834175 |
| Entropy | 3.119537D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1869.833231 |
| Standard InChI Key | InChIKey=WFQAGIWQIAIHBX-UHFFFAOYSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([CH][CH]1)CNC(=O)c2coc(C[NH](C[C]3[CH][CH][CH][CH][CH]3)C[C]4[CH][CH][CH][C](Cl)[CH]4)n2 |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)CNC(=O)c1coc(n1)C[NH](C[C]1[CH][CH][CH][C]([CH]1)Cl)C[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1869.92624 |
| Thermal correction to Energy | 0.519858 |
| Thermal correction to Enthalpy | 0.520802 |
| Thermal correction to Gibbs energy | 0.427793 |
