| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](C(=O)NCC[NH+]1CCCC1)Oc2ccc3c(c2)[C@@H](N(CC3)C(=O)C(C)C)c4cccc(c4)F |
| Molar mass | 496.29755 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.73781 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.698437 |
| InChI | InChI=1/C29H39FN3O3/c1-4-26(28(34)31-13-17-32-14-5-6-15-32)36-24-11-10-21-12-16-33(29(35)20(2)3)27(25(21)19-24)22-8-7-9-23(30)18-22/h7-11,18-20,26-27,32H,4-6,12-17H2,1-3H3,(H,31,34)/t26-,27-/m0/s1/f/h31H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1607.417249 |
| Input SMILES | CC[C@@H](C(=O)NCC[NH+]1CCCC1)Oc1ccc2c(c1)[C@H](c1cccc(c1)F)N(CC2)C(=O)C(C)C |
| Number of orbitals | 618 |
| Number of virtual orbitals | 485 |
| Standard InChI | InChI=1S/C29H39FN3O3/c1-4-26(28(34)31-13-17-32-14-5-6-15-32)36-24-11-10-21-12-16-33(29(35)20(2)3)27(25(21)19-24)22-8-7-9-23(30)18-22/h7-11,18-20,26-27,32H,4-6,12-17H2,1-3H3,(H,31,34)/t26-,27-/m0/s1 |
| Total Energy | -1607.384042 |
| Entropy | 3.435653D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1607.383098 |
| Standard InChI Key | InChIKey=DEROQWRUSLMQJR-SVBPBHIXSA-N |
| Final Isomeric SMILES | CC[C@H](O[C]1[CH][CH][C]2CCN([C@@H]([C]3[CH][CH][CH][C](F)[CH]3)[C]2[CH]1)C(=O)C(C)C)C(=O)NCC[NH]4CCCC4 |
| SMILES | CC[C@@H](C(=O)NCC[NH]1CCCC1)O[C]1[CH][CH][C]2[C]([CH]1)[C@H]([C]1[CH][CH][CH][C]([CH]1)F)N(CC2)C(=O)C(C)C |
| Gibbs energy | -1607.485532 |
| Thermal correction to Energy | 0.731644 |
| Thermal correction to Enthalpy | 0.732588 |
| Thermal correction to Gibbs energy | 0.630155 |
