| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(c(c1)F)N2C(=O)Nc3ccc(cc3[C@@]2(C(=O)NCCC[NH+]4CCCC4)O)Br)F |
| Molar mass | 509.09998 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.16256 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.484043 |
| InChI | InChI=1/C22H24BrF2N4O3/c23-14-7-8-18-15(13-14)22(32,20(30)26-9-4-12-28-10-1-2-11-28)29(21(31)27-18)19-16(24)5-3-6-17(19)25/h3,5-8,13,28,32H,1-2,4,9-12H2,(H,26,30)(H,27,31)/t22-/m0/s1/f/h26-27H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -4057.581521 |
| Input SMILES | Brc1ccc2c(c1)[C@](O)(C(=O)NCCC[NH+]1CCCC1)N(C(=O)N2)c1c(F)cccc1F |
| Number of orbitals | 543 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C22H24BrF2N4O3/c23-14-7-8-18-15(13-14)22(32,20(30)26-9-4-12-28-10-1-2-11-28)29(21(31)27-18)19-16(24)5-3-6-17(19)25/h3,5-8,13,28,32H,1-2,4,9-12H2,(H,26,30)(H,27,31)/t22-/m0/s1 |
| Total Energy | -4057.553949 |
| Entropy | 3.090156D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4057.553005 |
| Standard InChI Key | InChIKey=XBKPTBGRAVRLKD-QFIPXVFZSA-N |
| Final Isomeric SMILES | O[C@@]1([C]2[CH][C](Br)[CH][CH][C]2NC(=O)N1[C]3[C](F)[CH][CH][CH][C]3F)C(=O)NCCC[NH]4CCCC4 |
| SMILES | O=C1N[C]2[CH][CH][C]([CH][C]2[C@](N1[C]1[C]([CH][CH][CH][C]1F)F)(O)C(=O)NCCC[NH]1CCCC1)Br |
| Gibbs energy | -4057.645138 |
| Thermal correction to Energy | 0.511614 |
| Thermal correction to Enthalpy | 0.512558 |
| Thermal correction to Gibbs energy | 0.420425 |
