| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN1C2=C([C@@H](NC1=O)c3ccccc3C(F)(F)F)C(=O)N(C2)[C@H](C(C)C)C(=O)NCc4ccco4 |
| Molar mass | 504.19844 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.90815 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.541113 |
| InChI | InChI=1/C25H27F3N4O4/c1-4-31-18-13-32(21(14(2)3)22(33)29-12-15-8-7-11-36-15)23(34)19(18)20(30-24(31)35)16-9-5-6-10-17(16)25(26,27)28/h5-11,14,20-21H,4,12-13H2,1-3H3,(H,29,33)(H,30,35)/t20-,21+/m0/s1/f/h29-30H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1777.502313 |
| Input SMILES | CCN1C(=O)N[C@H](C2=C1CN(C2=O)[C@@H](C(=O)NCc1ccco1)C(C)C)c1ccccc1C(F)(F)F |
| Number of orbitals | 594 |
| Number of virtual orbitals | 462 |
| Standard InChI | InChI=1S/C25H27F3N4O4/c1-4-31-18-13-32(21(14(2)3)22(33)29-12-15-8-7-11-36-15)23(34)19(18)20(30-24(31)35)16-9-5-6-10-17(16)25(26,27)28/h5-11,14,20-21H,4,12-13H2,1-3H3,(H,29,33)(H,30,35)/t20-,21+/m0/s1 |
| Total Energy | -1777.470476 |
| Entropy | 3.427235D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1777.469532 |
| Standard InChI Key | InChIKey=YQZFARVNPAMZFN-LEWJYISDSA-N |
| Final Isomeric SMILES | CCN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C3=C1CN([C@H](C(C)C)C(=O)NCc4occc4)C3=O |
| SMILES | CCN1C(=O)N[C@H](C2=C1CN(C2=O)[C@@H](C(=O)NCc1ccco1)C(C)C)c1ccccc1C(F)(F)F |
| Gibbs energy | -1777.571715 |
| Thermal correction to Energy | 0.572949 |
| Thermal correction to Enthalpy | 0.573894 |
| Thermal correction to Gibbs energy | 0.471711 |
