| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(CC(=O)N1CCn2cccc2[C@@H]1c3ccc(cc3F)F)S(=O)(=O)c4cccc5c4cccc5 |
| Molar mass | 509.15847 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.13044 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.517539 |
| InChI | InChI=1/C27H28F2N3O3S/c1-2-31(36(34,35)25-11-5-8-19-7-3-4-9-21(19)25)18-26(33)32-16-15-30-14-6-10-24(30)27(32)22-13-12-20(28)17-23(22)29/h3-14,17,19,21,27H,2,15-16,18H2,1H3,(H,34,35)/t19-,21+,27+/m1/s1/f/h34H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -2020.717175 |
| Input SMILES | CCN(S(=O)(=O)c1cccc2c1cccc2)CC(=O)N1CCn2c([C@@H]1c1ccc(cc1F)F)ccc2 |
| Number of orbitals | 594 |
| Number of virtual orbitals | 461 |
| Standard InChI | InChI=1S/C27H28F2N3O3S/c1-2-31(36(34,35)25-11-5-8-19-7-3-4-9-21(19)25)18-26(33)32-16-15-30-14-6-10-24(30)27(32)22-13-12-20(28)17-23(22)29/h3-14,17,19,21,27H,2,15-16,18H2,1H3,(H,34,35)/t19-,21+,27+/m1/s1 |
| Total Energy | -2020.688262 |
| Entropy | 3.130773D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2020.687317 |
| Standard InChI Key | InChIKey=HEYIMDMIEJOHTL-NUANOYTQSA-N |
| Final Isomeric SMILES | CCN(CC(=O)N1CCn2cccc2[C@@H]1c3ccc(F)cc3F)[S](O)(=O)C4=CC=C[C@H]5C=CC=C[C@H]45 |
| SMILES | CCN([S@](=O)(C1=CC=C[C@@H]2[C@@H]1C=CC=C2)O)CC(=O)N1CCn2c([C@@H]1c1ccc(cc1F)F)ccc2 |
| Gibbs energy | -2020.780661 |
| Thermal correction to Energy | 0.546453 |
| Thermal correction to Enthalpy | 0.547397 |
| Thermal correction to Gibbs energy | 0.454053 |
