| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | OC(=O)COc3ccc(S(=O)(=O)N(Cc1ccccc1)Cc2ccc(C(F)(F)P(O)(O)=O)cc2)cc3 |
| Molar mass | 541.07718 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.80529 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.46561 |
| InChI | InChI=1/C23H22F2NO8PS/c24-23(25,35(29,30)31)19-8-6-18(7-9-19)15-26(14-17-4-2-1-3-5-17)36(32,33)21-12-10-20(11-13-21)34-16-22(27)28/h1-13H,14-16H2,(H,27,28)(H2,29,30,31)/f/h27,29-30H |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2473.776166 |
| Input SMILES | OC(=O)COc1ccc(cc1)S(=O)(=O)N(Cc1ccc(cc1)C(P(=O)(O)O)(F)F)Cc1ccccc1 |
| Number of orbitals | 592 |
| Number of virtual orbitals | 452 |
| Standard InChI | InChI=1S/C23H22F2NO8PS/c24-23(25,35(29,30)31)19-8-6-18(7-9-19)15-26(14-17-4-2-1-3-5-17)36(32,33)21-12-10-20(11-13-21)34-16-22(27)28/h1-13H,14-16H2,(H,27,28)(H2,29,30,31) |
| Total Energy | -2473.743906 |
| Entropy | 3.502566D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2473.742961 |
| Standard InChI Key | InChIKey=AQRKVSQSALSZQC-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O][S](=O)([C]1[CH][CH][C]([CH][CH]1)OCC(O)=O)N(C[C]2[CH][CH][CH][CH][CH]2)C[C]3[CH][CH][C]([CH][CH]3)C(F)(F)[P](O)(O)=O |
| SMILES | OC(=O)CO[C]1[CH][CH][C]([CH][CH]1)[S@@]([O])(=O)N(C[C]1[CH][CH][C]([CH][CH]1)C(P(=O)(O)O)(F)F)C[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2473.84739 |
| Thermal correction to Energy | 0.49787 |
| Thermal correction to Enthalpy | 0.498815 |
| Thermal correction to Gibbs energy | 0.394386 |
