| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1NC(=O)CNC(=O)N2CCC3=c4cc(ccc4=[NH+][C@H]3C2)Cl)OC(F)(F)F |
| Molar mass | 467.10978 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.03762 |
| Number of basis functions | 522 |
| Zero Point Vibrational Energy | 0.419094 |
| InChI | InChI=1/C21H19ClF3N4O3/c22-12-1-6-17-16(9-12)15-7-8-29(11-18(15)28-17)20(31)26-10-19(30)27-13-2-4-14(5-3-13)32-21(23,24)25/h1-6,9,18,28H,7-8,10-11H2,(H,26,31)(H,27,30)/t18-/m0/s1/f/h26-27H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -2005.918224 |
| Input SMILES | O=C(Nc1ccc(cc1)OC(F)(F)F)CNC(=O)N1CCC2=c3c(=[NH+][C@H]2C1)ccc(c3)Cl |
| Number of orbitals | 522 |
| Number of virtual orbitals | 402 |
| Standard InChI | InChI=1S/C21H19ClF3N4O3/c22-12-1-6-17-16(9-12)15-7-8-29(11-18(15)28-17)20(31)26-10-19(30)27-13-2-4-14(5-3-13)32-21(23,24)25/h1-6,9,18,28H,7-8,10-11H2,(H,26,31)(H,27,30)/t18-/m0/s1 |
| Total Energy | -2005.892279 |
| Entropy | 3.025826D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2005.891335 |
| Standard InChI Key | InChIKey=HAXLTIAWQBOONU-SFHVURJKSA-N |
| Final Isomeric SMILES | FC(F)(F)O[C]1[CH][CH][C]([CH][CH]1)NC(=O)CNC(=O)N2CCC3=C4C=C(Cl)C=C[C]4N[C@H]3C2 |
| SMILES | O=C(N[C]1[CH][CH][C]([CH][CH]1)OC(F)(F)F)CNC(=O)N1CCC2=[C]3[C]([NH][C@H]2C1)[CH]=[CH][C](=[CH]3)Cl |
| Gibbs energy | -2005.98155 |
| Thermal correction to Energy | 0.445039 |
| Thermal correction to Enthalpy | 0.445983 |
| Thermal correction to Gibbs energy | 0.355768 |
