| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1C[C@H](C[NH+](C1)CCCCNC(=O)Nc2cc(c(cc2F)F)NC(=O)C)C |
| Molar mass | 397.24151 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.11903 |
| Number of basis functions | 482 |
| Zero Point Vibrational Energy | 0.546294 |
| InChI | InChI=1/C20H31F2N4O2/c1-13-8-14(2)12-26(11-13)7-5-4-6-23-20(28)25-19-10-18(24-15(3)27)16(21)9-17(19)22/h9-10,13-14,26H,4-8,11-12H2,1-3H3,(H,24,27)(H2,23,25,28)/t13-,14-/m1/s1/f/h23-25H |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1341.125326 |
| Input SMILES | C[C@H]1C[NH+](CCCCNC(=O)Nc2cc(NC(=O)C)c(cc2F)F)C[C@@H](C1)C |
| Number of orbitals | 482 |
| Number of virtual orbitals | 376 |
| Standard InChI | InChI=1S/C20H31F2N4O2/c1-13-8-14(2)12-26(11-13)7-5-4-6-23-20(28)25-19-10-18(24-15(3)27)16(21)9-17(19)22/h9-10,13-14,26H,4-8,11-12H2,1-3H3,(H,24,27)(H2,23,25,28)/t13-,14-/m1/s1 |
| Total Energy | -1341.097302 |
| Entropy | 3.155023D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1341.096358 |
| Standard InChI Key | InChIKey=GBEIKSTVHWUNCG-ZIAGYGMSSA-N |
| Final Isomeric SMILES | C[C@@H]1C[C@@H](C)C[NH](CCCCNC(=O)N[C]2[CH][C](NC(C)=O)[C](F)[CH][C]2F)C1 |
| SMILES | C[C@H]1C[NH](CCCCNC(=O)N[C]2[CH][C]([C]([CH][C]2F)F)NC(=O)C)C[C@@H](C1)C |
| Gibbs energy | -1341.190425 |
| Thermal correction to Energy | 0.574318 |
| Thermal correction to Enthalpy | 0.575262 |
| Thermal correction to Gibbs energy | 0.481195 |
