| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCN1C(=C([C@@H](NC1=O)c2cccc(c2)NC(=O)Nc3ccc(cc3F)F)C(=O)OCCOC)C |
| Molar mass | 502.20278 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.54325 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.553211 |
| InChI | InChI=1/C25H28F2N4O5/c1-4-10-31-15(2)21(23(32)36-12-11-35-3)22(30-25(31)34)16-6-5-7-18(13-16)28-24(33)29-20-9-8-17(26)14-19(20)27/h5-9,13-14,22H,4,10-12H2,1-3H3,(H,30,34)(H2,28,29,33)/t22-/m0/s1/f/h28-30H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1753.491605 |
| Input SMILES | COCCOC(=O)C1=C(C)N(CCC)C(=O)N[C@H]1c1cccc(c1)NC(=O)Nc1ccc(cc1F)F |
| Number of orbitals | 596 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C25H28F2N4O5/c1-4-10-31-15(2)21(23(32)36-12-11-35-3)22(30-25(31)34)16-6-5-7-18(13-16)28-24(33)29-20-9-8-17(26)14-19(20)27/h5-9,13-14,22H,4,10-12H2,1-3H3,(H,30,34)(H2,28,29,33)/t22-/m0/s1 |
| Total Energy | -1753.458639 |
| Entropy | 3.488311D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1753.457695 |
| Standard InChI Key | InChIKey=LWHGQRYXLBNEQN-QFIPXVFZSA-N |
| Final Isomeric SMILES | CCCN1C(=O)N[C@@H](c2cccc(NC(=O)Nc3ccc(F)cc3F)c2)C(=C1C)C(=O)OCCOC |
| SMILES | COCCOC(=O)C1=C(C)N(CCC)C(=O)N[C@H]1c1cccc(c1)NC(=O)Nc1ccc(cc1F)F |
| Gibbs energy | -1753.561699 |
| Thermal correction to Energy | 0.586177 |
| Thermal correction to Enthalpy | 0.587121 |
| Thermal correction to Gibbs energy | 0.483117 |
