| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cnc1)c2nc3cc(ccc3o2)NC(=O)c4ccc(cc4)OC(C(F)(F)Br)(F)F |
| Molar mass | 508.99982 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.14269 |
| Number of basis functions | 519 |
| Zero Point Vibrational Energy | 0.326306 |
| InChI | InChI=1/C21H12BrF4N3O3/c22-20(23,24)21(25,26)32-15-6-3-12(4-7-15)18(30)28-14-5-8-17-16(10-14)29-19(31-17)13-2-1-9-27-11-13/h1-11H,(H,28,30)/f/h28H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -4157.504507 |
| Input SMILES | O=C(c1ccc(cc1)OC(C(Br)(F)F)(F)F)Nc1ccc2c(c1)nc(o2)c1cccnc1 |
| Number of orbitals | 519 |
| Number of virtual orbitals | 392 |
| Standard InChI | InChI=1S/C21H12BrF4N3O3/c22-20(23,24)21(25,26)32-15-6-3-12(4-7-15)18(30)28-14-5-8-17-16(10-14)29-19(31-17)13-2-1-9-27-11-13/h1-11H,(H,28,30) |
| Total Energy | -4157.479784 |
| Entropy | 2.939125D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4157.478839 |
| Standard InChI Key | InChIKey=KUKITYRGEHRRES-UHFFFAOYSA-N |
| Final Isomeric SMILES | FC(F)(Br)C(F)(F)O[C]1[CH][CH][C]([CH][CH]1)C(=O)N[C]2[CH][CH][C]3OC(=N[C]3[CH]2)[C]4[CH][CH][CH][N][CH]4 |
| SMILES | O=C([C]1[CH][CH][C]([CH][CH]1)OC(C(Br)(F)F)(F)F)N[C]1[CH][CH][C]2[C]([CH]1)N=C(O2)[C]1[CH][CH][CH][N][CH]1 |
| Gibbs energy | -4157.566469 |
| Thermal correction to Energy | 0.35103 |
| Thermal correction to Enthalpy | 0.351974 |
| Thermal correction to Gibbs energy | 0.264344 |
