| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](c1ccccc1)NC(=O)COc2ccc(cc2C(=O)c3cc(c(=O)n(c3)CCCOC)C#N)F |
| Molar mass | 491.18565 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.70106 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.52814 |
| InChI | InChI=1/C27H28FN3O5/c1-18(19-7-4-3-5-8-19)30-25(32)17-36-24-10-9-22(28)14-23(24)26(33)21-13-20(15-29)27(34)31(16-21)11-6-12-35-2/h3-5,7-10,13-14,18,21H,6,11-12,16-17H2,1-2H3,(H,30,32)/t18-,21-/m0/s1/f/h30H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1674.153806 |
| Input SMILES | COCCCn1cc(cc(c1=O)C#N)C(=O)c1cc(F)ccc1OCC(=O)N[C@H](c1ccccc1)C |
| Number of orbitals | 592 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C27H28FN3O5/c1-18(19-7-4-3-5-8-19)30-25(32)17-36-24-10-9-22(28)14-23(24)26(33)21-13-20(15-29)27(34)31(16-21)11-6-12-35-2/h3-5,7-10,13-14,18,21H,6,11-12,16-17H2,1-2H3,(H,30,32)/t18-,21-/m0/s1 |
| Total Energy | -1674.121253 |
| Entropy | 3.514607D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1674.120309 |
| Standard InChI Key | InChIKey=WXVNNUJGPCVIOL-RXVVDRJESA-N |
| Final Isomeric SMILES | COCCCN1C[C@H](C=C(C#N)C1=O)C(=O)c2cc(F)ccc2OCC(=O)N[C@@H](C)c3ccccc3 |
| SMILES | COCCCN1C[C@H](C=C(C1=O)C#N)C(=O)c1cc(F)ccc1OCC(=O)N[C@H](c1ccccc1)C |
| Gibbs energy | -1674.225097 |
| Thermal correction to Energy | 0.560693 |
| Thermal correction to Enthalpy | 0.561637 |
| Thermal correction to Gibbs energy | 0.456848 |
