| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCc1c2c([nH]n1)OC(=C([C@H]2c3cccc(c3OCc4c(cccc4Cl)F)OC)C#N)N |
| Molar mass | 468.13645 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.40039 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.460339 |
| InChI | InChI=1/C24H22ClFN4O3/c1-3-6-18-21-20(14(11-27)23(28)33-24(21)30-29-18)13-7-4-10-19(31-2)22(13)32-12-15-16(25)8-5-9-17(15)26/h4-5,7-10,20H,3,6,12,28H2,1-2H3,(H,29,30)/t20-/m1/s1/f/h30H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1922.418311 |
| Input SMILES | CCCc1n[nH]c2c1[C@@H](C(=C(O2)N)C#N)c1cccc(c1OCc1c(F)cccc1Cl)OC |
| Number of orbitals | 543 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C24H22ClFN4O3/c1-3-6-18-21-20(14(11-27)23(28)33-24(21)30-29-18)13-7-4-10-19(31-2)22(13)32-12-15-16(25)8-5-9-17(15)26/h4-5,7-10,20H,3,6,12,28H2,1-2H3,(H,29,30)/t20-/m1/s1 |
| Total Energy | -1922.38949 |
| Entropy | 3.144189D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1922.388545 |
| Standard InChI Key | InChIKey=WTYYVHZVZOYOKO-HXUWFJFHSA-N |
| Final Isomeric SMILES | CCC[C]1[N]N[C]2OC(=C(C#N)[C@@H]([C]3[CH][CH][CH][C](OC)[C]3OC[C]4[C](F)[CH][CH][CH][C]4Cl)[C]12)N |
| SMILES | CCC[C]1[N][NH][C]2[C]1[C@@H](C(=C(O2)N)C#N)[C]1[CH][CH][CH][C]([C]1OC[C]1[C]([CH][CH][CH][C]1Cl)F)OC |
| Gibbs energy | -1922.482289 |
| Thermal correction to Energy | 0.489161 |
| Thermal correction to Enthalpy | 0.490105 |
| Thermal correction to Gibbs energy | 0.396362 |
