| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)C3CCN(CC3)c4ccc(nn4)c5ccc(cc5)F |
| Molar mass | 487.23835 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.83603 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.586628 |
| InChI | InChI=1/C28H34FN5O2/c1-20(35)21-4-8-25(9-5-21)32-16-18-34(19-17-32)28(36)23-12-14-33(15-13-23)27-11-10-26(30-31-27)22-2-6-24(29)7-3-22/h2-11,23,26-27,30-31H,12-19H2,1H3/t26-,27+/m0/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1598.586712 |
| Input SMILES | Fc1ccc(cc1)c1ccc(nn1)N1CCC(CC1)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C |
| Number of orbitals | 600 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C28H34FN5O2/c1-20(35)21-4-8-25(9-5-21)32-16-18-34(19-17-32)28(36)23-12-14-33(15-13-23)27-11-10-26(30-31-27)22-2-6-24(29)7-3-22/h2-11,23,26-27,30-31H,12-19H2,1H3/t26-,27+/m0/s1 |
| Total Energy | -1598.557462 |
| Entropy | 3.213148D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1598.556517 |
| Standard InChI Key | InChIKey=UYXFLFYQEKTWRH-RRPNLBNLSA-N |
| Final Isomeric SMILES | CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)[C@@H]3CCN(CC3)[C@H]4NN[C@@H](C=C4)c5ccc(F)cc5 |
| SMILES | Fc1ccc(cc1)[C@H]1NN[C@@H](C=C1)N1CC[C@H](CC1)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C |
| Gibbs energy | -1598.652317 |
| Thermal correction to Energy | 0.615878 |
| Thermal correction to Enthalpy | 0.616822 |
| Thermal correction to Gibbs energy | 0.521022 |
