| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C[NH+](Cc1c(nn(c1Oc2ccc(cc2F)F)C)c3ccccc3)C[C@@H](COC(C)(C)C)O |
| Molar mass | 502.28812 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.97482 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.67741 |
| InChI | InChI=1/C28H38F2N3O3/c1-19(2)15-33(16-22(34)18-35-28(3,4)5)17-23-26(20-10-8-7-9-11-20)31-32(6)27(23)36-25-13-12-21(29)14-24(25)30/h7-14,19,22,33-34H,15-18H2,1-6H3/t22-/m0/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1668.331217 |
| Input SMILES | Fc1ccc(c(c1)F)Oc1n(C)nc(c1C[NH+](C[C@@H](COC(C)(C)C)O)CC(C)C)c1ccccc1 |
| Number of orbitals | 616 |
| Number of virtual orbitals | 482 |
| Standard InChI | InChI=1S/C28H38F2N3O3/c1-19(2)15-33(16-22(34)18-35-28(3,4)5)17-23-26(20-10-8-7-9-11-20)31-32(6)27(23)36-25-13-12-21(29)14-24(25)30/h7-14,19,22,33-34H,15-18H2,1-6H3/t22-/m0/s1 |
| Total Energy | -1668.29615 |
| Entropy | 3.698306D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1668.295206 |
| Standard InChI Key | InChIKey=GFQGNBIUPKVACT-QFIPXVFZSA-N |
| Final Isomeric SMILES | CC(C)C[NH](C[C@H](O)COC(C)(C)C)Cc1c(Oc2ccc(F)cc2F)n(C)nc1c3ccccc3 |
| SMILES | CC(C[NH](Cc1c(nn(c1Oc1ccc(cc1F)F)C)c1ccccc1)C[C@@H](COC(C)(C)C)O)C |
| Gibbs energy | -1668.405471 |
| Thermal correction to Energy | 0.712477 |
| Thermal correction to Enthalpy | 0.713421 |
| Thermal correction to Gibbs energy | 0.603157 |
