| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@@H](C2=C(N1)C[C@@H](CC2=O)c3cccs3)c4ccc(cc4)C(F)(F)F)C(=O)OC[C@@H]5CCCO5 |
| Molar mass | 517.15347 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.99358 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.526519 |
| InChI | InChI=1/C27H26F3NO4S/c1-15-23(26(33)35-14-19-4-2-10-34-19)24(16-6-8-18(9-7-16)27(28,29)30)25-20(31-15)12-17(13-21(25)32)22-5-3-11-36-22/h3,5-9,11,17,19,24,31H,2,4,10,12-14H2,1H3/t17-,19-,24-/m0/s1 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2086.809451 |
| Input SMILES | O=C(C1=C(C)NC2=C([C@H]1c1ccc(cc1)C(F)(F)F)C(=O)C[C@H](C2)c1cccs1)OC[C@@H]1CCCO1 |
| Number of orbitals | 596 |
| Number of virtual orbitals | 461 |
| Standard InChI | InChI=1S/C27H26F3NO4S/c1-15-23(26(33)35-14-19-4-2-10-34-19)24(16-6-8-18(9-7-16)27(28,29)30)25-20(31-15)12-17(13-21(25)32)22-5-3-11-36-22/h3,5-9,11,17,19,24,31H,2,4,10,12-14H2,1H3/t17-,19-,24-/m0/s1 |
| Total Energy | -2086.778482 |
| Entropy | 3.451987D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2086.777538 |
| Standard InChI Key | InChIKey=HFIQWQANEHIAQI-KDLAUNOPSA-N |
| Final Isomeric SMILES | CC1=C([C@H](c2ccc(cc2)C(F)(F)F)C3=C(C[C@@H](CC3=O)c4sccc4)N1)C(=O)OC[C@@H]5CCCO5 |
| SMILES | O=C(C1=C(C)NC2=C([C@H]1c1ccc(cc1)C(F)(F)F)C(=O)C[C@H](C2)c1cccs1)OC[C@@H]1CCCO1 |
| Gibbs energy | -2086.880459 |
| Thermal correction to Energy | 0.557488 |
| Thermal correction to Enthalpy | 0.558433 |
| Thermal correction to Gibbs energy | 0.455512 |
