| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COC(=O)C1CC[NH+](CC1)[C@@H]2[C@H]([C@@H]([C@H]3CO[C@@H]2O3)NC(=O)Nc4cccc(c4)C(F)(F)F)O |
| Molar mass | 474.1852 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.11523 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.530883 |
| InChI | InChI=1/C21H27F3N3O6/c1-31-18(29)11-5-7-27(8-6-11)16-17(28)15(14-10-32-19(16)33-14)26-20(30)25-13-4-2-3-12(9-13)21(22,23)24/h2-4,9,11,14-17,19,27-28H,5-8,10H2,1H3,(H2,25,26,30)/t14-,15-,16-,17+,19-/m1/s1/f/h25-26H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1721.094931 |
| Input SMILES | COC(=O)C1CC[NH+](CC1)[C@H]1[C@@H]2OC[C@@H](O2)[C@H]([C@@H]1O)NC(=O)Nc1cccc(c1)C(F)(F)F |
| Number of orbitals | 549 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C21H27F3N3O6/c1-31-18(29)11-5-7-27(8-6-11)16-17(28)15(14-10-32-19(16)33-14)26-20(30)25-13-4-2-3-12(9-13)21(22,23)24/h2-4,9,11,14-17,19,27-28H,5-8,10H2,1H3,(H2,25,26,30)/t14-,15-,16-,17+,19-/m1/s1 |
| Total Energy | -1721.066735 |
| Entropy | 3.172900D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1721.065791 |
| Standard InChI Key | InChIKey=LQLCKONDLNAFJZ-ZQOJQMTGSA-N |
| Final Isomeric SMILES | COC(=O)[C@@H]1CC[NH](CC1)[C@@H]2[C@@H](O)[C@H](NC(=O)N[C]3[CH][CH][CH][C]([CH]3)C(F)(F)F)[C@H]4CO[C@@H]2O4 |
| SMILES | COC(=O)[C@@H]1CC[N@H](CC1)[C@H]1[C@@H]2OC[C@@H](O2)[C@H]([C@@H]1O)NC(=O)N[C]1[CH][CH][CH][C]([CH]1)C(F)(F)F |
| Gibbs energy | -1721.160391 |
| Thermal correction to Energy | 0.559079 |
| Thermal correction to Enthalpy | 0.560023 |
| Thermal correction to Gibbs energy | 0.465423 |
