| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN(CC(=O)N1CCc2c(ccs2)[C@H]1c3ccc(cc3)C(C)(C)C)C(=O)c4ccccc4F |
| Molar mass | 506.24033 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.6374 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.638879 |
| InChI | InChI=1/C30H35FN2O2S/c1-5-6-17-32(29(35)23-9-7-8-10-25(23)31)20-27(34)33-18-15-26-24(16-19-36-26)28(33)21-11-13-22(14-12-21)30(2,3)4/h7-14,16,19,28H,5-6,15,17-18,20H2,1-4H3/t28-/m1/s1 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1911.376083 |
| Input SMILES | CCCCN(C(=O)c1ccccc1F)CC(=O)N1CCc2c([C@H]1c1ccc(cc1)C(C)(C)C)ccs2 |
| Number of orbitals | 614 |
| Number of virtual orbitals | 479 |
| Standard InChI | InChI=1S/C30H35FN2O2S/c1-5-6-17-32(29(35)23-9-7-8-10-25(23)31)20-27(34)33-18-15-26-24(16-19-36-26)28(33)21-11-13-22(14-12-21)30(2,3)4/h7-14,16,19,28H,5-6,15,17-18,20H2,1-4H3/t28-/m1/s1 |
| Total Energy | -1911.343116 |
| Entropy | 3.519437D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1911.342171 |
| Standard InChI Key | InChIKey=TUZKSXKMBMALQP-MUUNZHRXSA-N |
| Final Isomeric SMILES | CCCCN(CC(=O)N1CCc2sccc2[C@H]1c3ccc(cc3)C(C)(C)C)C(=O)c4ccccc4F |
| SMILES | CCCCN(C(=O)c1ccccc1F)CC(=O)N1CCc2c([C@H]1c1ccc(cc1)C(C)(C)C)ccs2 |
| Gibbs energy | -1911.447103 |
| Thermal correction to Energy | 0.671847 |
| Thermal correction to Enthalpy | 0.672791 |
| Thermal correction to Gibbs energy | 0.56786 |
