| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1c2nc(no2)c3ccc(c(c3)F)N4CCC[C@H](C4)C(=O)NCCC5=CCCCC5)F |
| Molar mass | 492.23368 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.43222 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.584698 |
| InChI | InChI=1/C28H30F2N4O2/c29-23-11-8-20(9-12-23)28-32-26(33-36-28)21-10-13-25(24(30)17-21)34-16-4-7-22(18-34)27(35)31-15-14-19-5-2-1-3-6-19/h5,8-13,17,22H,1-4,6-7,14-16,18H2,(H,31,35)/t22-/m1/s1/f/h31H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1643.582284 |
| Input SMILES | O=C([C@@H]1CCCN(C1)c1ccc(cc1F)c1noc(n1)c1ccc(cc1)F)NCCC1=CCCCC1 |
| Number of orbitals | 600 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C28H30F2N4O2/c29-23-11-8-20(9-12-23)28-32-26(33-36-28)21-10-13-25(24(30)17-21)34-16-4-7-22(18-34)27(35)31-15-14-19-5-2-1-3-6-19/h5,8-13,17,22H,1-4,6-7,14-16,18H2,(H,31,35)/t22-/m1/s1 |
| Total Energy | -1643.552455 |
| Entropy | 3.324769D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1643.551511 |
| Standard InChI Key | InChIKey=IOKUYGDHHUFTMM-JOCHJYFZSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([CH][CH]1)[C]2[N][C]([N]O2)[C]3[CH][CH][C]([C](F)[CH]3)N4CCC[C@H](C4)C(=O)NCCC5=CCCCC5 |
| SMILES | O=C([C@@H]1CCC[N@@](C1)[C]1[CH][CH][C]([CH][C]1F)[C]1[N]O[C]([N]1)[C]1[CH][CH][C]([CH][CH]1)F)NCCC1=CCCCC1 |
| Gibbs energy | -1643.650639 |
| Thermal correction to Energy | 0.614527 |
| Thermal correction to Enthalpy | 0.615471 |
| Thermal correction to Gibbs energy | 0.516343 |
