| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)c1ccccc1Sc2ccc(cc2C(F)(F)F)c3cc[nH+]c(c3)N4CC[C@H](C4)O |
| Molar mass | 459.1718 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.78295 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.504646 |
| InChI | InChI=1/C25H26F3N2OS/c1-16(2)20-5-3-4-6-22(20)32-23-8-7-17(13-21(23)25(26,27)28)18-9-11-29-24(14-18)30-12-10-19(31)15-30/h3-9,11,13-14,16,19,29,31H,10,12,15H2,1-2H3/t19-/m1/s1 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1840.76328 |
| Input SMILES | O[C@@H]1CCN(C1)c1[nH+]ccc(c1)c1ccc(c(c1)C(F)(F)F)Sc1ccccc1C(C)C |
| Number of orbitals | 536 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C25H26F3N2OS/c1-16(2)20-5-3-4-6-22(20)32-23-8-7-17(13-21(23)25(26,27)28)18-9-11-29-24(14-18)30-12-10-19(31)15-30/h3-9,11,13-14,16,19,29,31H,10,12,15H2,1-2H3/t19-/m1/s1 |
| Total Energy | -1840.735529 |
| Entropy | 3.045112D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1840.734585 |
| Standard InChI Key | InChIKey=KQBMHNQAQHOCSG-LJQANCHMSA-N |
| Final Isomeric SMILES | CC(C)[C]1[CH][CH][CH][CH][C]1S[C]2[CH][CH][C]([CH][C]2C(F)(F)F)[C]3[CH][C](NC=C3)N4CC[C@@H](O)C4 |
| SMILES | O[C@@H]1CC[N@]([C]2[CH][C]([CH]=CN2)[C]2[CH][CH][C]([C]([CH]2)C(F)(F)F)S[C]2[CH][CH][CH][CH][C]2C(C)C)C1 |
| Gibbs energy | -1840.825375 |
| Thermal correction to Energy | 0.532396 |
| Thermal correction to Enthalpy | 0.533341 |
| Thermal correction to Gibbs energy | 0.442551 |
