| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)NCC1CCCCC1)OC(=O)c2cccc(c2)[N-]S(=O)(=O)c3ccc(c(c3)F)F |
| Molar mass | 479.14523 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.75139 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.492019 |
| InChI | InChI=1/C23H25F2N2O5S/c1-15(22(28)26-14-16-6-3-2-4-7-16)32-23(29)17-8-5-9-18(12-17)27-33(30,31)19-10-11-20(24)21(25)13-19/h5,8-13,15-16H,2-4,6-7,14H2,1H3,(H,26,28)/t15-/m0/s1/f/h26H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1964.647562 |
| Input SMILES | O=C([C@@H](OC(=O)c1cccc(c1)[N-]S(=O)(=O)c1ccc(c(c1)F)F)C)NCC1CCCCC1 |
| Number of orbitals | 549 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C23H25F2N2O5S/c1-15(22(28)26-14-16-6-3-2-4-7-16)32-23(29)17-8-5-9-18(12-17)27-33(30,31)19-10-11-20(24)21(25)13-19/h5,8-13,15-16H,2-4,6-7,14H2,1H3,(H,26,28)/t15-/m0/s1 |
| Total Energy | -1964.618485 |
| Entropy | 3.309743D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1964.617541 |
| Standard InChI Key | InChIKey=LXORVWHKIAQEIS-HNNXBMFYSA-N |
| Final Isomeric SMILES | C[C@H](OC(=O)[C]1[CH][CH][CH][C]([CH]1)[N][S]([O])([O])[C]2[CH][CH][C](F)[C](F)[CH]2)C(=O)NCC3CCCCC3 |
| SMILES | O=[C]([NH]CC1CCCCC1)[C@@H](OC(=O)[C]1[CH][CH][CH][C]([CH]1)[N][S]([O])([O])[C]1[CH][CH][C]([C]([CH]1)F)F)C |
| Gibbs energy | -1964.716221 |
| Thermal correction to Energy | 0.521096 |
| Thermal correction to Enthalpy | 0.52204 |
| Thermal correction to Gibbs energy | 0.42336 |
