| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C[C@H]1C(=O)N(C2([NH2+]1)CCN(CC2)S(=O)(=O)c3ccc(cc3)F)Cc4cccc(c4)C(F)(F)F |
| Molar mass | 528.1944 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.46625 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.57743 |
| InChI | InChI=1/C28H29NO5S2/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)35-28)27(32)19-6-11-23(12-7-19)36(33,34)17-16-29-14-2-1-3-15-29/h4-13,18,30-31,33-34H,1-3,14-17H2 |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2146.546441 |
| Input SMILES | CC(C[C@@H]1[NH2+]C2(N(C1=O)Cc1cccc(c1)C(F)(F)F)CCN(CC2)S(=O)(=O)c1ccc(cc1)F)C |
| Number of orbitals | 604 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C28H29NO5S2/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)35-28)27(32)19-6-11-23(12-7-19)36(33,34)17-16-29-14-2-1-3-15-29/h4-13,18,30-31,33-34H,1-3,14-17H2 |
| Total Energy | -2146.515182 |
| Entropy | 3.416468D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2146.514238 |
| Standard InChI Key | InChIKey=UVUHVRMMLJBKDV-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)C[C@@H]1[NH2]C2(CCN(CC2)[S](O)(=O)c3ccc(F)cc3)N(Cc4cccc(c4)C(F)(F)F)C1=O |
| SMILES | CC(C[C@@H]1[NH2][C@]2(N(C1=O)Cc1cccc(c1)C(F)(F)F)CCN(CC2)[S@](=O)(c1ccc(cc1)F)O)C |
| Gibbs energy | -2146.6161 |
| Thermal correction to Energy | 0.608689 |
| Thermal correction to Enthalpy | 0.609633 |
| Thermal correction to Gibbs energy | 0.507771 |
