| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cnc1)CNC(=O)c2ccc(o2)c3c(ncn3C4CCCCC4)c5ccc(cc5)F |
| Molar mass | 444.19615 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.4412 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.507017 |
| InChI | InChI=1/C26H25FN4O2/c27-20-10-8-19(9-11-20)24-25(31(17-30-24)21-6-2-1-3-7-21)22-12-13-23(33-22)26(32)29-16-18-5-4-14-28-15-18/h4-5,8-15,17,21H,1-3,6-7,16H2,(H,29,32)/f/h29H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1465.603599 |
| Input SMILES | Fc1ccc(cc1)c1ncn(c1c1ccc(o1)C(=O)NCc1cccnc1)C1CCCCC1 |
| Number of orbitals | 545 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C26H25FN4O2/c27-20-10-8-19(9-11-20)24-25(31(17-30-24)21-6-2-1-3-7-21)22-12-13-23(33-22)26(32)29-16-18-5-4-14-28-15-18/h4-5,8-15,17,21H,1-3,6-7,16H2,(H,29,32) |
| Total Energy | -1465.577389 |
| Entropy | 3.034245D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1465.576445 |
| Standard InChI Key | InChIKey=AESMPESSYDYKKP-UHFFFAOYSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([CH][CH]1)[C]2[N][CH]N([C]2c3oc(cc3)C(=O)NC[C]4[CH][CH][CH][N][CH]4)C5CCCCC5 |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)[C]1[N][CH][N@@]([C]1C1=[CH][CH]=C(O1)C(=O)NC[C]1[CH][CH][CH][N][CH]1)C1CCCCC1 |
| Gibbs energy | -1465.666911 |
| Thermal correction to Energy | 0.533226 |
| Thermal correction to Enthalpy | 0.534171 |
| Thermal correction to Gibbs energy | 0.443704 |
