| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(on1)/C=C/c2ccc(cc2F)F)S(=O)(=O)N3CCC(CC3)C(=O)NCc4ccc(cc4)F |
| Molar mass | 519.14396 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.06677 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.499517 |
| InChI | InChI=1/C25H24F3N3O4S/c1-16-24(23(35-30-16)9-5-18-4-8-21(27)14-22(18)28)36(33,34)31-12-10-19(11-13-31)25(32)29-15-17-2-6-20(26)7-3-17/h2-9,14,19H,10-13,15H2,1H3,(H,29,32)/f/h29H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2118.68803 |
| Input SMILES | Fc1ccc(cc1)CNC(=O)C1CCN(CC1)S(=O)(=O)c1c(/C=C/c2ccc(cc2F)F)onc1C |
| Number of orbitals | 592 |
| Number of virtual orbitals | 457 |
| Standard InChI | InChI=1S/C25H24F3N3O4S/c1-16-24(23(35-30-16)9-5-18-4-8-21(27)14-22(18)28)36(33,34)31-12-10-19(11-13-31)25(32)29-15-17-2-6-20(26)7-3-17/h2-9,14,19H,10-13,15H2,1H3,(H,29,32) |
| Total Energy | -2118.657217 |
| Entropy | 3.440885D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2118.656273 |
| Standard InChI Key | InChIKey=VPYCDEXZQKDFER-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC1=NO[C](C=C[C]2[CH][CH][C](F)[CH][C]2F)[C]1[S]([O])(=O)N3CC[C@H](CC3)C(=O)NC[C]4[CH][CH][C](F)[CH][CH]4 |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)CNC(=O)[C@@H]1CCN(CC1)[S@]([O])(=O)[C]1[C](=NO[C]1[CH]=C\[C]1[CH][CH][C]([CH][C]1F)F)C |
| Gibbs energy | -2118.758863 |
| Thermal correction to Energy | 0.530329 |
| Thermal correction to Enthalpy | 0.531274 |
| Thermal correction to Gibbs energy | 0.428683 |
