| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)NC(=O)c2cc3n(n2)[C@@H](C[C@@H](N3)c4ccco4)C(F)(F)F)Br |
| Molar mass | 454.02522 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.3261 |
| Number of basis functions | 463 |
| Zero Point Vibrational Energy | 0.332385 |
| InChI | InChI=1/C18H14BrF3N4O2/c19-10-4-1-2-5-11(10)24-17(27)13-9-16-23-12(14-6-3-7-28-14)8-15(18(20,21)22)26(16)25-13/h1-7,9,12,15,23H,8H2,(H,24,27)/t12-,15+/m1/s1/f/h24H |
| Number of occupied orbitals | 114 |
| Energy at 0K | -3925.167989 |
| Input SMILES | O=C(c1cc2n(n1)[C@@H](C[C@@H](N2)c1ccco1)C(F)(F)F)Nc1ccccc1Br |
| Number of orbitals | 463 |
| Number of virtual orbitals | 349 |
| Standard InChI | InChI=1S/C18H14BrF3N4O2/c19-10-4-1-2-5-11(10)24-17(27)13-9-16-23-12(14-6-3-7-28-14)8-15(18(20,21)22)26(16)25-13/h1-7,9,12,15,23H,8H2,(H,24,27)/t12-,15+/m1/s1 |
| Total Energy | -3925.145939 |
| Entropy | 2.673487D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3925.144995 |
| Standard InChI Key | InChIKey=MDKKNNOPYIXTLF-DOMZBBRYSA-N |
| Final Isomeric SMILES | FC(F)(F)[C@@H]1C[C@@H](N[C]2[CH][C]([N]N12)C(=O)N[C]3[CH][CH][CH][CH][C]3Br)c4occc4 |
| SMILES | O=C([C]1[CH][C]2[N@@]([N]1)[C@@H](C[C@@H](N2)C1=[CH][CH]=CO1)C(F)(F)F)N[C]1[CH][CH][CH][CH][C]1Br |
| Gibbs energy | -3925.224705 |
| Thermal correction to Energy | 0.354434 |
| Thermal correction to Enthalpy | 0.355379 |
| Thermal correction to Gibbs energy | 0.275668 |
