| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)c1c(c(n(n1)c2ccc(cc2)F)[O-])C3=C(C(=O)N(C3=O)Cc4ccc(cc4)F)N5CCCC5 |
| Molar mass | 491.18947 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.57261 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.516871 |
| InChI | InChI=1/C27H25F2N4O3/c1-16(2)23-21(26(35)33(30-23)20-11-9-19(29)10-12-20)22-24(31-13-3-4-14-31)27(36)32(25(22)34)15-17-5-7-18(28)8-6-17/h5-12,16H,3-4,13-15H2,1-2H3 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1677.798493 |
| Input SMILES | Fc1ccc(cc1)CN1C(=O)C(=C(C1=O)c1c(nn(c1[O-])c1ccc(cc1)F)C(C)C)N1CCCC1 |
| Number of orbitals | 590 |
| Number of virtual orbitals | 461 |
| Standard InChI | InChI=1S/C27H25F2N4O3/c1-16(2)23-21(26(35)33(30-23)20-11-9-19(29)10-12-20)22-24(31-13-3-4-14-31)27(36)32(25(22)34)15-17-5-7-18(28)8-6-17/h5-12,16H,3-4,13-15H2,1-2H3 |
| Total Energy | -1677.768424 |
| Entropy | 3.267986D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1677.767479 |
| Standard InChI Key | InChIKey=PISFAIHRIHUTJU-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)[C]1[N]N([C]([O])[C]1C2=C(N3CCCC3)C(=O)N(C[C]4[CH][CH][C](F)[CH][CH]4)C2=O)[C]5[CH][CH][C](F)[CH][CH]5 |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)CN1C(=O)C(=C(C1=O)N1CCCC1)[C]1[C]([N][N@@]([C]1[O])[C]1[CH][CH][C]([CH][CH]1)F)C(C)C |
| Gibbs energy | -1677.864914 |
| Thermal correction to Energy | 0.54694 |
| Thermal correction to Enthalpy | 0.547884 |
| Thermal correction to Gibbs energy | 0.45045 |
