| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1C(=O)Nc2cc(ccc2N3CCCC3)N4CCOCC4)F)F |
| Molar mass | 387.17583 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.4899 |
| Number of basis functions | 466 |
| Zero Point Vibrational Energy | 0.450046 |
| InChI | InChI=1/C21H23F2N3O2/c22-17-5-3-15(13-18(17)23)21(27)24-19-14-16(25-9-11-28-12-10-25)4-6-20(19)26-7-1-2-8-26/h3-6,13-14H,1-2,7-12H2,(H,24,27)/f/h24H |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1320.104218 |
| Input SMILES | O=C(c1ccc(c(c1)F)F)Nc1cc(ccc1N1CCCC1)N1CCOCC1 |
| Number of orbitals | 466 |
| Number of virtual orbitals | 364 |
| Standard InChI | InChI=1S/C21H23F2N3O2/c22-17-5-3-15(13-18(17)23)21(27)24-19-14-16(25-9-11-28-12-10-25)4-6-20(19)26-7-1-2-8-26/h3-6,13-14H,1-2,7-12H2,(H,24,27) |
| Total Energy | -1320.081264 |
| Entropy | 2.696931D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1320.08032 |
| Standard InChI Key | InChIKey=VDCHMZLENLFINN-UHFFFAOYSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([CH][C]1F)C(=O)N[C]2[CH][C]([CH][CH][C]2N3CCCC3)N4CCOCC4 |
| SMILES | O=C([C]1[CH][CH][C]([C]([CH]1)F)F)N[C]1[CH][C]([CH][CH][C]1N1CCCC1)N1CCOCC1 |
| Gibbs energy | -1320.160729 |
| Thermal correction to Energy | 0.473 |
| Thermal correction to Enthalpy | 0.473944 |
| Thermal correction to Gibbs energy | 0.393536 |
