| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccccc1CCNC(=O)[C@@H]2CN(CC23CC[NH2+]CC3)C(=O)c4cc(ccc4OC)OC |
| Molar mass | 496.28115 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.51875 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.68764 |
| InChI | InChI=1/C28H38N3O5/c1-4-36-24-8-6-5-7-20(24)11-14-30-26(32)23-18-31(19-28(23)12-15-29-16-13-28)27(33)22-17-21(34-2)9-10-25(22)35-3/h5-10,17,23H,4,11-16,18-19,29H2,1-3H3,(H,30,32)/t23-/m0/s1/f/h30H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1619.225367 |
| Input SMILES | CCOc1ccccc1CCNC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1cc(OC)ccc1OC |
| Number of orbitals | 616 |
| Number of virtual orbitals | 483 |
| Standard InChI | InChI=1S/C28H38N3O5/c1-4-36-24-8-6-5-7-20(24)11-14-30-26(32)23-18-31(19-28(23)12-15-29-16-13-28)27(33)22-17-21(34-2)9-10-25(22)35-3/h5-10,17,23H,4,11-16,18-19,29H2,1-3H3,(H,30,32)/t23-/m0/s1 |
| Total Energy | -1619.192009 |
| Entropy | 3.509878D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1619.191065 |
| Standard InChI Key | InChIKey=JTEVVLRACYDOPE-QHCPKHFHSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][CH][CH][C]1CCNC(=O)[C@@H]2CN(CC23CC[NH2]CC3)C(=O)[C]4[CH][C]([CH][CH][C]4OC)OC |
| SMILES | CCO[C]1[CH][CH][CH][CH][C]1CC[NH][C](=O)[C@@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[CH][C]([CH][CH][C]1OC)OC |
| Gibbs energy | -1619.295712 |
| Thermal correction to Energy | 0.720998 |
| Thermal correction to Enthalpy | 0.721943 |
| Thermal correction to Gibbs energy | 0.617296 |
