| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1C[C@@H](n2c(cc(n2)C(=O)NCC/[NH+]=C/c3cccc(c3O)OC)N1)C(C(F)(F)F)(F)F |
| Molar mass | 476.17211 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.70975 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.473063 |
| InChI | InChI=1/C20H23F5N5O3/c1-11-8-15(19(21,22)20(23,24)25)30-16(28-11)9-13(29-30)18(32)27-7-6-26-10-12-4-3-5-14(33-2)17(12)31/h3-5,9-11,15,26,28,31H,6-8H2,1-2H3,(H,27,32)/t11-,15-/m1/s1/f/h27H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1764.12967 |
| Input SMILES | COc1cccc(c1O)/C=[NH+]/CCNC(=O)c1nn2c(c1)N[C@@H](C[C@@H]2C(C(F)(F)F)(F)F)C |
| Number of orbitals | 541 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C20H23F5N5O3/c1-11-8-15(19(21,22)20(23,24)25)30-16(28-11)9-13(29-30)18(32)27-7-6-26-10-12-4-3-5-14(33-2)17(12)31/h3-5,9-11,15,26,28,31H,6-8H2,1-2H3,(H,27,32)/t11-,15-/m1/s1 |
| Total Energy | -1764.100632 |
| Entropy | 3.161496D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1764.099688 |
| Standard InChI Key | InChIKey=LLOBRTQSNULXAY-IAQYHMDHSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][C]([CH]NCCNC(=O)[C]2[CH][C]3N[C@H](C)C[C@@H](N3[N]2)C(F)(F)C(F)(F)F)[C]1O |
| SMILES | CO[C]1[CH][CH][CH][C]([C]1O)[CH][NH]CCNC(=O)[C]1[CH][C]2[N@]([N]1)[C@H](C[C@H](N2)C)C(C(F)(F)F)(F)F |
| Gibbs energy | -1764.193948 |
| Thermal correction to Energy | 0.5021 |
| Thermal correction to Enthalpy | 0.503045 |
| Thermal correction to Gibbs energy | 0.408785 |
