| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)OCC(=O)NCCc3ccc(cc3)OC(F)F |
| Molar mass | 467.18679 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.37455 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.523511 |
| InChI | InChI=1/C22H27F2N3O6/c1-14-4-2-3-10-22(14)19(30)27(21(31)26-22)12-18(29)32-13-17(28)25-11-9-15-5-7-16(8-6-15)33-20(23)24/h5-8,14,20H,2-4,9-13H2,1H3,(H,25,28)(H,26,31)/t14-,22+/m1/s1/f/h25-26H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1659.818445 |
| Input SMILES | O=C(COC(=O)CN1C(=O)N[C@@]2(C1=O)CCCC[C@H]2C)NCCc1ccc(cc1)OC(F)F |
| Number of orbitals | 549 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C22H27F2N3O6/c1-14-4-2-3-10-22(14)19(30)27(21(31)26-22)12-18(29)32-13-17(28)25-11-9-15-5-7-16(8-6-15)33-20(23)24/h5-8,14,20H,2-4,9-13H2,1H3,(H,25,28)(H,26,31)/t14-,22+/m1/s1 |
| Total Energy | -1659.78813 |
| Entropy | 3.471910D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1659.787186 |
| Standard InChI Key | InChIKey=GPCFFWKLDXSPKW-PEBXRYMYSA-N |
| Final Isomeric SMILES | C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)OCC(=O)NCC[C]3[CH][CH][C]([CH][CH]3)OC(F)F)C2=O |
| SMILES | O=C(COC(=O)CN1C(=O)N[C@@]2(C1=O)CCCC[C@H]2C)NCC[C]1[CH][CH][C]([CH][CH]1)OC(F)F |
| Gibbs energy | -1659.890701 |
| Thermal correction to Energy | 0.553826 |
| Thermal correction to Enthalpy | 0.55477 |
| Thermal correction to Gibbs energy | 0.451255 |
