| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)CN(C[C@@H]1CCCO1)C(=O)CN2CC3=C(C2=O)[C@@H](NC(=O)N3C)c4ccccc4C(F)(F)F |
| Molar mass | 508.22974 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.90325 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.592268 |
| InChI | InChI=1/C25H31F3N4O4/c1-15(2)11-31(12-16-7-6-10-36-16)20(33)14-32-13-19-21(23(32)34)22(29-24(35)30(19)3)17-8-4-5-9-18(17)25(26,27)28/h4-5,8-9,15-16,22H,6-7,10-14H2,1-3H3,(H,29,35)/t16-,22-/m0/s1/f/h29H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1779.797491 |
| Input SMILES | CC(CN(C(=O)CN1CC2=C(C1=O)[C@@H](NC(=O)N2C)c1ccccc1C(F)(F)F)C[C@@H]1CCCO1)C |
| Number of orbitals | 602 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C25H31F3N4O4/c1-15(2)11-31(12-16-7-6-10-36-16)20(33)14-32-13-19-21(23(32)34)22(29-24(35)30(19)3)17-8-4-5-9-18(17)25(26,27)28/h4-5,8-9,15-16,22H,6-7,10-14H2,1-3H3,(H,29,35)/t16-,22-/m0/s1 |
| Total Energy | -1779.764911 |
| Entropy | 3.481335D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1779.763967 |
| Standard InChI Key | InChIKey=XIDWDYATGPNKKU-AOMKIAJQSA-N |
| Final Isomeric SMILES | CC(C)CN(C[C@@H]1CCCO1)C(=O)CN2CC3=C([C@@H](NC(=O)N3C)c4ccccc4C(F)(F)F)C2=O |
| SMILES | CC(CN(C(=O)CN1CC2=C(C1=O)[C@@H](NC(=O)N2C)c1ccccc1C(F)(F)F)C[C@@H]1CCCO1)C |
| Gibbs energy | -1779.867763 |
| Thermal correction to Energy | 0.624848 |
| Thermal correction to Enthalpy | 0.625792 |
| Thermal correction to Gibbs energy | 0.521996 |
