| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C[C@@H]2C(=O)N(C3([NH2+]2)CCN(CC3)S(=O)(=O)c4ccc(cc4)F)Cc5ccc(cc5)F |
| Molar mass | 512.18195 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.04094 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.55933 |
| InChI | InChI=1/C27H30N3O5S/c1-29(2)13-14-30(27-28-23-21(33-3)11-12-22(34-4)24(23)36-27)25(31)19-15-18-17-8-6-5-7-16(17)9-10-20(18)35-26(19)32/h5-12,15,18,20,27-29H,13-14H2,1-4H3/t18-,20+,27-/m1/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2022.243876 |
| Input SMILES | Fc1ccc(cc1)CN1C(=O)[C@H]([NH2+]C21CCN(CC2)S(=O)(=O)c1ccc(cc1)F)Cc1ccccc1 |
| Number of orbitals | 600 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C27H30N3O5S/c1-29(2)13-14-30(27-28-23-21(33-3)11-12-22(34-4)24(23)36-27)25(31)19-15-18-17-8-6-5-7-16(17)9-10-20(18)35-26(19)32/h5-12,15,18,20,27-29H,13-14H2,1-4H3/t18-,20+,27-/m1/s1 |
| Total Energy | -2022.215116 |
| Entropy | 3.188227D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2022.214172 |
| Standard InChI Key | InChIKey=DDFFFNQEBBPQNS-ZNFWPTJWSA-N |
| Final Isomeric SMILES | O[S](=O)(N1CCC2(CC1)[NH2][C@H](Cc3ccccc3)C(=O)N2Cc4ccc(F)cc4)c5ccc(F)cc5 |
| SMILES | Fc1ccc(cc1)CN1C(=O)[C@H]([NH2][C@@]21CCN(CC2)[S@](=O)(c1ccc(cc1)F)O)Cc1ccccc1 |
| Gibbs energy | -2022.309229 |
| Thermal correction to Energy | 0.588089 |
| Thermal correction to Enthalpy | 0.589033 |
| Thermal correction to Gibbs energy | 0.493977 |
