| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](CCCC(C)(C)O)NC(=O)[C@@H]1CN(CC12CC[NH2+]CC2)C(=O)c3ccc(o3)c4ccccc4F |
| Molar mass | 500.29246 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.07058 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.697597 |
| InChI | InChI=1/C28H39FN3O4/c1-19(7-6-12-27(2,3)35)31-25(33)21-17-32(18-28(21)13-15-30-16-14-28)26(34)24-11-10-23(36-24)20-8-4-5-9-22(20)29/h4-5,8-11,19,21,35H,6-7,12-18,30H2,1-3H3,(H,31,33)/t19-,21-/m0/s1/f/h31H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1644.38342 |
| Input SMILES | C[C@H](NC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccc(o1)c1ccccc1F)CCCC(O)(C)C |
| Number of orbitals | 618 |
| Number of virtual orbitals | 484 |
| Standard InChI | InChI=1S/C28H39FN3O4/c1-19(7-6-12-27(2,3)35)31-25(33)21-17-32(18-28(21)13-15-30-16-14-28)26(34)24-11-10-23(36-24)20-8-4-5-9-22(20)29/h4-5,8-11,19,21,35H,6-7,12-18,30H2,1-3H3,(H,31,33)/t19-,21-/m0/s1 |
| Total Energy | -1644.350267 |
| Entropy | 3.451316D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1644.349323 |
| Standard InChI Key | InChIKey=JMIKMMKOWSMQQL-FPOVZHCZSA-N |
| Final Isomeric SMILES | C[C@@H](CCCC(C)(C)O)NC(=O)[C@@H]1CN(CC12CC[NH2]CC2)C(=O)c3oc(cc3)c4ccccc4F |
| SMILES | C[C@H](NC(=O)[C@@H]1CN(CC21CC[NH2]CC2)C(=O)c1ccc(o1)c1ccccc1F)CCCC(O)(C)C |
| Gibbs energy | -1644.452224 |
| Thermal correction to Energy | 0.730749 |
| Thermal correction to Enthalpy | 0.731693 |
| Thermal correction to Gibbs energy | 0.628792 |
