| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(C(=N[C@@H]1C)C(=O)[C@@H](C)[NH+]2CCCN(CC2)c3ccc(cn3)C(F)(F)F)C |
| Molar mass | 467.227 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.92663 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.562694 |
| InChI | InChI=1/C23H30F3N4O3/c1-5-33-22(32)19-14(2)20(28-15(19)3)21(31)16(4)29-9-6-10-30(12-11-29)18-8-7-17(13-27-18)23(24,25)26/h7-8,13,15-16,29H,5-6,9-12H2,1-4H3/t15-,16-/m1/s1 |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1628.398748 |
| Input SMILES | CCOC(=O)C1=C(C)C(=N[C@@H]1C)C(=O)[C@H]([NH+]1CCCN(CC1)c1ccc(cn1)C(F)(F)F)C |
| Number of orbitals | 555 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C23H30F3N4O3/c1-5-33-22(32)19-14(2)20(28-15(19)3)21(31)16(4)29-9-6-10-30(12-11-29)18-8-7-17(13-27-18)23(24,25)26/h7-8,13,15-16,29H,5-6,9-12H2,1-4H3/t15-,16-/m1/s1 |
| Total Energy | -1628.368198 |
| Entropy | 3.312661D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1628.367254 |
| Standard InChI Key | InChIKey=NIPSTWGHPQJNBB-HZPDHXFCSA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(C)C(=N[C@@H]1C)C(=O)[C@@H](C)[NH]2CCCN(CC2)[C]3[CH][CH][C]([CH][N]3)C(F)(F)F |
| SMILES | CCOC(=O)C1=C(C)C(=N[C@@H]1C)C(=O)[C@H]([NH]1CCC[N@@](CC1)[C]1[CH][CH][C]([CH][N]1)C(F)(F)F)C |
| Gibbs energy | -1628.466021 |
| Thermal correction to Energy | 0.593244 |
| Thermal correction to Enthalpy | 0.594188 |
| Thermal correction to Gibbs energy | 0.495422 |
