| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC[C@@H](C[NH+](Cc1c(nn(c1Oc2ccccc2F)c3ccccc3)CC)C[C@@H]4CCCO4)O |
| Molar mass | 496.29755 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.6559 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.6963 |
| InChI | InChI=1/C29H39FN3O3/c1-3-5-14-23(34)19-32(20-24-15-11-18-35-24)21-25-27(4-2)31-33(22-12-7-6-8-13-22)29(25)36-28-17-10-9-16-26(28)30/h6-10,12-13,16-17,23-24,32,34H,3-5,11,14-15,18-21H2,1-2H3/t23-,24-/m0/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1607.336688 |
| Input SMILES | CCCC[C@@H](C[NH+](Cc1c(CC)nn(c1Oc1ccccc1F)c1ccccc1)C[C@@H]1CCCO1)O |
| Number of orbitals | 618 |
| Number of virtual orbitals | 485 |
| Standard InChI | InChI=1S/C29H39FN3O3/c1-3-5-14-23(34)19-32(20-24-15-11-18-35-24)21-25-27(4-2)31-33(22-12-7-6-8-13-22)29(25)36-28-17-10-9-16-26(28)30/h6-10,12-13,16-17,23-24,32,34H,3-5,11,14-15,18-21H2,1-2H3/t23-,24-/m0/s1 |
| Total Energy | -1607.30308 |
| Entropy | 3.548784D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1607.302136 |
| Standard InChI Key | InChIKey=CCIJKRSITXXPQX-ZEQRLZLVSA-N |
| Final Isomeric SMILES | CCCC[C@H](O)C[NH](C[C@@H]1CCCO1)Cc2c(CC)nn(c3ccccc3)c2Oc4ccccc4F |
| SMILES | CCCC[C@@H](C[NH](Cc1c(CC)nn(c1Oc1ccccc1F)c1ccccc1)C[C@@H]1CCCO1)O |
| Gibbs energy | -1607.407943 |
| Thermal correction to Energy | 0.729908 |
| Thermal correction to Enthalpy | 0.730852 |
| Thermal correction to Gibbs energy | 0.625045 |
