| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)CC[C@@H]2NC(=O)N3CC[NH+](CC3)CC(=O)Nc4ccccc4C(F)(F)F |
| Molar mass | 447.20079 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.02134 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.513734 |
| InChI | InChI=1/C23H26F3N4O2/c24-23(25,26)18-7-3-4-8-20(18)27-21(31)15-29-11-13-30(14-12-29)22(32)28-19-10-9-16-5-1-2-6-17(16)19/h1-8,19,29H,9-15H2,(H,27,31)(H,28,32)/t19-/m0/s1/f/h27-28H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1551.307541 |
| Input SMILES | O=C(Nc1ccccc1C(F)(F)F)C[NH+]1CCN(CC1)C(=O)N[C@H]1CCc2c1cccc2 |
| Number of orbitals | 532 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C23H26F3N4O2/c24-23(25,26)18-7-3-4-8-20(18)27-21(31)15-29-11-13-30(14-12-29)22(32)28-19-10-9-16-5-1-2-6-17(16)19/h1-8,19,29H,9-15H2,(H,27,31)(H,28,32)/t19-/m0/s1 |
| Total Energy | -1551.281439 |
| Entropy | 2.987288D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1551.280494 |
| Standard InChI Key | InChIKey=VFJQEJVIKFSTDB-IBGZPJMESA-N |
| Final Isomeric SMILES | FC(F)(F)[C]1[CH][CH][CH][CH][C]1NC(=O)C[NH]2CCN(CC2)C(=O)N[C@H]3CC[C]4[CH][CH][CH][CH][C]34 |
| SMILES | O=C(N[C]1[CH][CH][CH][CH][C]1C(F)(F)F)C[NH]1CCN(CC1)C(=O)N[C@H]1CC[C]2[C]1[CH][CH][CH][CH]2 |
| Gibbs energy | -1551.36956 |
| Thermal correction to Energy | 0.539837 |
| Thermal correction to Enthalpy | 0.540781 |
| Thermal correction to Gibbs energy | 0.451715 |
