| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc2c1[nH]c(=O)c(c2)CN(Cc3ccc(cc3)OC)S(=O)(=O)c4cccc(c4)C(F)(F)F |
| Molar mass | 516.13306 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.26841 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.488321 |
| InChI | InChI=1/C26H23F3N2O4S/c1-17-5-3-6-19-13-20(25(32)30-24(17)19)16-31(15-18-9-11-22(35-2)12-10-18)36(33,34)23-8-4-7-21(14-23)26(27,28)29/h3-14H,15-16H2,1-2H3,(H,30,32)/f/h30H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2101.623793 |
| Input SMILES | COc1ccc(cc1)CN(S(=O)(=O)c1cccc(c1)C(F)(F)F)Cc1cc2cccc(c2[nH]c1=O)C |
| Number of orbitals | 590 |
| Number of virtual orbitals | 456 |
| Standard InChI | InChI=1S/C26H23F3N2O4S/c1-17-5-3-6-19-13-20(25(32)30-24(17)19)16-31(15-18-9-11-22(35-2)12-10-18)36(33,34)23-8-4-7-21(14-23)26(27,28)29/h3-14H,15-16H2,1-2H3,(H,30,32) |
| Total Energy | -2101.593827 |
| Entropy | 3.317424D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2101.592883 |
| Standard InChI Key | InChIKey=SBXXGGSDMDCLKK-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)CN(CC2=C[C]3[CH][CH][CH][C](C)[C]3NC2=O)[S]([O])(=O)[C]4[CH][CH][CH][C]([CH]4)C(F)(F)F |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)CN([S@@]([O])(=O)[C]1[CH][CH][CH][C]([CH]1)C(F)(F)F)CC1=[CH][C]2[CH][CH][CH][C]([C]2NC1=O)C |
| Gibbs energy | -2101.691792 |
| Thermal correction to Energy | 0.518287 |
| Thermal correction to Enthalpy | 0.519231 |
| Thermal correction to Gibbs energy | 0.420323 |
