| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C2(C(=O)N(C(=O)N2)CN3CCN(CC3)c4ccc(cc4)F)c5ccccc5 |
| Molar mass | 444.19615 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.5906 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.507624 |
| InChI | InChI=1/C26H25FN4O2/c27-22-11-13-23(14-12-22)30-17-15-29(16-18-30)19-31-24(32)26(28-25(31)33,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14H,15-19H2,(H,28,33)/f/h28H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1465.622146 |
| Input SMILES | Fc1ccc(cc1)N1CCN(CC1)CN1C(=O)NC(C1=O)(c1ccccc1)c1ccccc1 |
| Number of orbitals | 545 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C26H25FN4O2/c27-22-11-13-23(14-12-22)30-17-15-29(16-18-30)19-31-24(32)26(28-25(31)33,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14H,15-19H2,(H,28,33) |
| Total Energy | -1465.596505 |
| Entropy | 2.944826D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1465.595561 |
| Standard InChI Key | InChIKey=WRBSTEYRYWNGIF-UHFFFAOYSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([CH][CH]1)N2CCN(CC2)CN3C(=O)NC([C]4[CH][CH][CH][CH][CH]4)([C]5[CH][CH][CH][CH][CH]5)C3=O |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)N1CCN(CC1)CN1C(=O)NC(C1=O)([C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1465.683361 |
| Thermal correction to Energy | 0.533265 |
| Thermal correction to Enthalpy | 0.534209 |
| Thermal correction to Gibbs energy | 0.446408 |
