| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(NC(=O)N[C@H]1c2ccc(c(c2)F)F)CN3CCN(CC3)c4cccc[nH+]4 |
| Molar mass | 458.20037 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.08445 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.519059 |
| InChI | InChI=1/C23H26F2N5O3/c1-2-33-22(31)20-18(14-29-9-11-30(12-10-29)19-5-3-4-8-26-19)27-23(32)28-21(20)15-6-7-16(24)17(25)13-15/h3-8,13,21,26H,2,9-12,14H2,1H3,(H2,27,28,32)/t21-/m0/s1/f/h27-28H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1581.118378 |
| Input SMILES | CCOC(=O)C1=C(CN2CCN(CC2)c2cccc[nH+]2)NC(=O)N[C@H]1c1ccc(c(c1)F)F |
| Number of orbitals | 547 |
| Number of virtual orbitals | 427 |
| Standard InChI | InChI=1S/C23H26F2N5O3/c1-2-33-22(31)20-18(14-29-9-11-30(12-10-29)19-5-3-4-8-26-19)27-23(32)28-21(20)15-6-7-16(24)17(25)13-15/h3-8,13,21,26H,2,9-12,14H2,1H3,(H2,27,28,32)/t21-/m0/s1 |
| Total Energy | -1581.090487 |
| Entropy | 3.103270D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1581.089543 |
| Standard InChI Key | InChIKey=UWQHPVPTSWCNLP-NRFANRHFSA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(CN2CCN(CC2)[C]3NC=CC=C3)NC(=O)N[C@H]1[C]4[CH][CH][C](F)[C](F)[CH]4 |
| SMILES | CCOC(=O)C1=C(CN2CC[N@@]([C]3[CH]=[CH][CH]=CN3)CC2)NC(=O)N[C@H]1[C]1[CH][CH][C]([C]([CH]1)F)F |
| Gibbs energy | -1581.182067 |
| Thermal correction to Energy | 0.54695 |
| Thermal correction to Enthalpy | 0.547894 |
| Thermal correction to Gibbs energy | 0.455371 |
