| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cc2c(cc1OC)[C@H]([NH2+]CC2)c3c(nc(n(c3=O)c4cccc(c4)C(F)(F)F)O)O |
| Molar mass | 464.14333 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.77263 |
| Number of basis functions | 537 |
| Zero Point Vibrational Energy | 0.453581 |
| InChI | InChI=1/C22H21F3N3O5/c1-32-15-8-11-6-7-26-18(14(11)10-16(15)33-2)17-19(29)27-21(31)28(20(17)30)13-5-3-4-12(9-13)22(23,24)25/h3-5,8-10,18,29H,6-7,26H2,1-2H3,(H,27,31)/t18-/m0/s1/f/h31H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1680.695164 |
| Input SMILES | COc1cc2CC[NH2+][C@@H](c2cc1OC)c1c(O)nc(n(c1=O)c1cccc(c1)C(F)(F)F)O |
| Number of orbitals | 537 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C22H21F3N3O5/c1-32-15-8-11-6-7-26-18(14(11)10-16(15)33-2)17-19(29)27-21(31)28(20(17)30)13-5-3-4-12(9-13)22(23,24)25/h3-5,8-10,18,29H,6-7,26H2,1-2H3,(H,27,31)/t18-/m0/s1 |
| Total Energy | -1680.668152 |
| Entropy | 3.011035D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1680.667208 |
| Standard InChI Key | InChIKey=KVZNVFNGJAXXTP-DLBZAZTESA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]2CC[NH2][C@@H]([C]2[CH][C]1OC)[C]3[C](O)[N][C](O)N([C]4[CH][CH][CH][C]([CH]4)C(F)(F)F)C3=O |
| SMILES | CO[C]1[CH][C]2[C]([CH][C]1OC)[C@H]([NH2]CC2)[C]1[C]([N][C]([OH])N([C]1=O)[C]1[CH][CH][CH][C]([CH]1)C(F)(F)F)O |
| Gibbs energy | -1680.756982 |
| Thermal correction to Energy | 0.480592 |
| Thermal correction to Enthalpy | 0.481536 |
| Thermal correction to Gibbs energy | 0.391763 |
