| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1[C@@H](CNC(=O)c2c(c3ccc(cc3s2)F)Cl)N4CCOCC4)F |
| Molar mass | 436.08238 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.78542 |
| Number of basis functions | 481 |
| Zero Point Vibrational Energy | 0.398853 |
| InChI | InChI=1/C21H19ClF2N2O2S/c22-19-16-6-5-15(24)11-18(16)29-20(19)21(27)25-12-17(26-7-9-28-10-8-26)13-1-3-14(23)4-2-13/h1-6,11,17H,7-10,12H2,(H,25,27)/t17-/m1/s1/f/h25H |
| Number of occupied orbitals | 113 |
| Energy at 0K | -2120.37571 |
| Input SMILES | Fc1ccc(cc1)[C@H](N1CCOCC1)CNC(=O)c1sc2c(c1Cl)ccc(c2)F |
| Number of orbitals | 481 |
| Number of virtual orbitals | 368 |
| Standard InChI | InChI=1S/C21H19ClF2N2O2S/c22-19-16-6-5-15(24)11-18(16)29-20(19)21(27)25-12-17(26-7-9-28-10-8-26)13-1-3-14(23)4-2-13/h1-6,11,17H,7-10,12H2,(H,25,27)/t17-/m1/s1 |
| Total Energy | -2120.351933 |
| Entropy | 2.764951D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2120.350988 |
| Standard InChI Key | InChIKey=TXXZOZKRORPUDV-QGZVFWFLSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([CH][CH]1)[C@@H](CNC(=O)C2=C(Cl)[C]3[CH][CH][C](F)[CH][C]3S2)N4CCOCC4 |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)[C@H](N1CCOCC1)CNC(=O)C1=[C]([C]2[C]([CH][C]([CH][CH]2)F)S1)Cl |
| Gibbs energy | -2120.433425 |
| Thermal correction to Energy | 0.42263 |
| Thermal correction to Enthalpy | 0.423574 |
| Thermal correction to Gibbs energy | 0.341138 |
