| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)c1ccc(cc1)NC(=O)C[C@@H]2C(=O)NCCN2C(=O)C[NH+]3CCN(CC3)c4ccccc4F |
| Molar mass | 496.27239 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.35059 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.651436 |
| InChI | InChI=1/C27H35FN5O3/c1-19(2)20-7-9-21(10-8-20)30-25(34)17-24-27(36)29-11-12-33(24)26(35)18-31-13-15-32(16-14-31)23-6-4-3-5-22(23)28/h3-10,19,24,31H,11-18H2,1-2H3,(H,29,36)(H,30,34)/t24-/m1/s1/f/h29-30H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1638.29895 |
| Input SMILES | O=C(C[C@@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(CC1)c1ccccc1F)Nc1ccc(cc1)C(C)C |
| Number of orbitals | 610 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C27H35FN5O3/c1-19(2)20-7-9-21(10-8-20)30-25(34)17-24-27(36)29-11-12-33(24)26(35)18-31-13-15-32(16-14-31)23-6-4-3-5-22(23)28/h3-10,19,24,31H,11-18H2,1-2H3,(H,29,36)(H,30,34)/t24-/m1/s1 |
| Total Energy | -1638.267518 |
| Entropy | 3.393996D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1638.266574 |
| Standard InChI Key | InChIKey=FDOCHGOZBIVQRN-XMMPIXPASA-N |
| Final Isomeric SMILES | CC(C)c1ccc(NC(=O)C[C@H]2N(CCNC2=O)C(=O)C[NH]3CCN(CC3)c4ccccc4F)cc1 |
| SMILES | O=C(C[C@@H]1C(=O)NCCN1C(=O)C[NH]1CCN(CC1)c1ccccc1F)Nc1ccc(cc1)C(C)C |
| Gibbs energy | -1638.367766 |
| Thermal correction to Energy | 0.682867 |
| Thermal correction to Enthalpy | 0.683811 |
| Thermal correction to Gibbs energy | 0.582619 |
