| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(c(c1)F)c2c(cn(n2)c3ccccc3)C[NH+]4CCN(CC4)c5cc[nH+]cc5 |
| Molar mass | 445.22779 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.07709 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.551363 |
| InChI | InChI=1/C26H28FN5O/c1-33-23-7-8-24(25(27)17-23)26-20(19-32(29-26)22-5-3-2-4-6-22)18-30-13-15-31(16-14-30)21-9-11-28-12-10-21/h2-12,17,19,28,30H,13-16,18H2,1H3 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1446.366558 |
| Input SMILES | COc1ccc(c(c1)F)c1nn(cc1C[NH+]1CCN(CC1)c1cc[nH+]cc1)c1ccccc1 |
| Number of orbitals | 551 |
| Number of virtual orbitals | 434 |
| Standard InChI | InChI=1S/C26H28FN5O/c1-33-23-7-8-24(25(27)17-23)26-20(19-32(29-26)22-5-3-2-4-6-22)18-30-13-15-31(16-14-30)21-9-11-28-12-10-21/h2-12,17,19,28,30H,13-16,18H2,1H3 |
| Total Energy | -1446.340343 |
| Entropy | 2.949120D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1446.339399 |
| Standard InChI Key | InChIKey=YCARKHQYAIKROE-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([C](F)[CH]1)[C]2[N]N([CH][C]2C[NH]3CCN(CC3)[C]4[CH][CH]NC=C4)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | CO[C]1[CH][CH][C]([C]([CH]1)F)[C]1[N][N@@]([CH][C]1C[NH]1CC[N@](CC1)[C]1[CH]=[CH][NH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1446.427327 |
| Thermal correction to Energy | 0.577578 |
| Thermal correction to Enthalpy | 0.578522 |
| Thermal correction to Gibbs energy | 0.490594 |
