| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](CNC(=O)[C@H]1CN(CC12CC[NH2+]CC2)C(=O)c3ccc4ccccc4c3)Oc5ccccc5Cl |
| Molar mass | 506.22104 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.15493 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.627221 |
| InChI | InChI=1/C29H37ClN3O3/c1-20(36-26-9-5-4-8-25(26)30)17-32-27(34)24-18-33(19-29(24)12-14-31-15-13-29)28(35)23-11-10-21-6-2-3-7-22(21)16-23/h2-11,20-24H,12-19,31H2,1H3,(H,32,34)/t20-,21-,22-,23+,24-/m1/s1/f/h32H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1964.033741 |
| Input SMILES | C[C@@H](Oc1ccccc1Cl)CNC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccc2c(c1)cccc2 |
| Number of orbitals | 610 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C29H37ClN3O3/c1-20(36-26-9-5-4-8-25(26)30)17-32-27(34)24-18-33(19-29(24)12-14-31-15-13-29)28(35)23-11-10-21-6-2-3-7-22(21)16-23/h2-11,20-24H,12-19,31H2,1H3,(H,32,34)/t20-,21-,22-,23+,24-/m1/s1 |
| Total Energy | -1964.003598 |
| Entropy | 3.279188D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1964.002654 |
| Standard InChI Key | InChIKey=ROUGERVWLQFTRM-ZSXJVMONSA-N |
| Final Isomeric SMILES | C[C@H](CNC(=O)[C@H]1CN(CC12CC[NH2]CC2)C(=O)[C@@H]3C[C@H]4C=CC=C[C@@H]4C=C3)Oc5ccccc5Cl |
| SMILES | C[C@@H](Oc1ccccc1Cl)CNC(=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)[C@H]1C=C[C@@H]2[C@@H](C1)C=CC=C2 |
| Gibbs energy | -1964.100423 |
| Thermal correction to Energy | 0.657364 |
| Thermal correction to Enthalpy | 0.658308 |
| Thermal correction to Gibbs energy | 0.560539 |
