| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C)CN1C(=O)[C@H]([NH2+]C12CCN(CC2)C(=O)Nc3ccc(cc3)C(F)(F)F)C(C)C |
| Molar mass | 455.26339 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.39304 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.607824 |
| InChI | InChI=1/C23H34F3N4O2/c1-5-16(4)14-30-20(31)19(15(2)3)28-22(30)10-12-29(13-11-22)21(32)27-18-8-6-17(7-9-18)23(24,25)26/h6-9,15-16,19H,5,10-14,28H2,1-4H3,(H,27,32)/t16-,19+/m0/s1/f/h27H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1555.853241 |
| Input SMILES | CC[C@@H](CN1C(=O)[C@H]([NH2+]C21CCN(CC2)C(=O)Nc1ccc(cc1)C(F)(F)F)C(C)C)C |
| Number of orbitals | 548 |
| Number of virtual orbitals | 427 |
| Standard InChI | InChI=1S/C23H34F3N4O2/c1-5-16(4)14-30-20(31)19(15(2)3)28-22(30)10-12-29(13-11-22)21(32)27-18-8-6-17(7-9-18)23(24,25)26/h6-9,15-16,19H,5,10-14,28H2,1-4H3,(H,27,32)/t16-,19+/m0/s1 |
| Total Energy | -1555.823216 |
| Entropy | 3.249707D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1555.822272 |
| Standard InChI Key | InChIKey=MNFJOLJPSCUHJN-QFBILLFUSA-N |
| Final Isomeric SMILES | CC[C@H](C)CN1C(=O)[C@H]([NH2]C12CCN(CC2)C(=O)N[C]3[CH][CH][C]([CH][CH]3)C(F)(F)F)C(C)C |
| SMILES | CC[C@@H](CN1C(=O)[C@H]([NH2][C@@]21CCN(CC2)C(=O)N[C]1[CH][CH][C]([CH][CH]1)C(F)(F)F)C(C)C)C |
| Gibbs energy | -1555.919162 |
| Thermal correction to Energy | 0.637848 |
| Thermal correction to Enthalpy | 0.638793 |
| Thermal correction to Gibbs energy | 0.541902 |
