| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)NCC(=O)Nc1ccc(c(c1F)F)F)OC(=O)C[C@H]2C(=O)Nc3ccccc3S2 |
| Molar mass | 481.09193 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.60529 |
| Number of basis functions | 535 |
| Zero Point Vibrational Energy | 0.405497 |
| InChI | InChI=1/C21H18F3N3O5S/c1-10(20(30)25-9-16(28)26-13-7-6-11(22)18(23)19(13)24)32-17(29)8-15-21(31)27-12-4-2-3-5-14(12)33-15/h2-7,10,15H,8-9H2,1H3,(H,25,30)(H,26,28)(H,27,31)/t10-,15-/m0/s1/f/h25-27H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2038.859348 |
| Input SMILES | O=C(Nc1ccc(c(c1F)F)F)CNC(=O)[C@@H](OC(=O)C[C@@H]1Sc2ccccc2NC1=O)C |
| Number of orbitals | 535 |
| Number of virtual orbitals | 411 |
| Standard InChI | InChI=1S/C21H18F3N3O5S/c1-10(20(30)25-9-16(28)26-13-7-6-11(22)18(23)19(13)24)32-17(29)8-15-21(31)27-12-4-2-3-5-14(12)33-15/h2-7,10,15H,8-9H2,1H3,(H,25,30)(H,26,28)(H,27,31)/t10-,15-/m0/s1 |
| Total Energy | -2038.830574 |
| Entropy | 3.252993D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2038.829629 |
| Standard InChI Key | InChIKey=VTIDQKHDYYHXTQ-BONVTDFDSA-N |
| Final Isomeric SMILES | C[C@H](OC(=O)C[C@@H]1S[C]2[CH][CH][CH][CH][C]2NC1=O)C(=O)NCC(=O)N[C]3[CH][CH][C](F)[C](F)[C]3F |
| SMILES | O=C(N[C]1[CH][CH][C]([C]([C]1F)F)F)CNC(=O)[C@@H](OC(=O)C[C@@H]1S[C]2[CH][CH][CH][CH][C]2NC1=O)C |
| Gibbs energy | -2038.926617 |
| Thermal correction to Energy | 0.434271 |
| Thermal correction to Enthalpy | 0.435215 |
| Thermal correction to Gibbs energy | 0.338228 |
