| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1[C@H]2C[NH+](C[C@@H]2CN(C(C)C)C(=O)c3ccc(cc3)F)Cc4ccc(cc4)N(C)C |
| Molar mass | 488.30772 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.08256 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.698187 |
| InChI | InChI=1/C31H39FN3O/c1-22(2)35(31(36)25-12-14-27(32)15-13-25)20-26-19-34(18-24-10-16-28(17-11-24)33(4)5)21-30(26)29-9-7-6-8-23(29)3/h6-17,22,26,30,34H,18-21H2,1-5H3/t26-,30+/m1/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1533.388331 |
| Input SMILES | Fc1ccc(cc1)C(=O)N(C(C)C)C[C@H]1C[NH+](C[C@@H]1c1ccccc1C)Cc1ccc(cc1)N(C)C |
| Number of orbitals | 618 |
| Number of virtual orbitals | 487 |
| Standard InChI | InChI=1S/C31H39FN3O/c1-22(2)35(31(36)25-12-14-27(32)15-13-25)20-26-19-34(18-24-10-16-28(17-11-24)33(4)5)21-30(26)29-9-7-6-8-23(29)3/h6-17,22,26,30,34H,18-21H2,1-5H3/t26-,30+/m1/s1 |
| Total Energy | -1533.355302 |
| Entropy | 3.503270D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1533.354358 |
| Standard InChI Key | InChIKey=ILUAUKGXAQUTSU-VIZCGCQYSA-N |
| Final Isomeric SMILES | CC(C)N(C[C@H]1C[NH](C[C@@H]1c2ccccc2C)Cc3ccc(cc3)N(C)C)C(=O)c4ccc(F)cc4 |
| SMILES | Fc1ccc(cc1)C(=O)N(C(C)C)C[C@H]1C[NH](C[C@@H]1c1ccccc1C)Cc1ccc(cc1)N(C)C |
| Gibbs energy | -1533.458808 |
| Thermal correction to Energy | 0.731216 |
| Thermal correction to Enthalpy | 0.73216 |
| Thermal correction to Gibbs energy | 0.62771 |
