| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2cc(c([nH+]c2c1)N3CCC(CC3)O)CN[C@H](C)c4cccc5c4cccc5 |
| Molar mass | 426.25454 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.73831 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.592216 |
| InChI | InChI=1/C28H32N3O/c1-19-10-11-22-17-23(28(30-27(22)16-19)31-14-12-24(32)13-15-31)18-29-20(2)25-9-5-7-21-6-3-4-8-26(21)25/h3-11,16-17,20,24,29-30,32H,12-15,18H2,1-2H3/t20-/m1/s1 |
| Number of occupied orbitals | 114 |
| Energy at 0K | -1316.398911 |
| Input SMILES | OC1CCN(CC1)c1[nH+]c2cc(C)ccc2cc1CN[C@@H](c1cccc2c1cccc2)C |
| Number of orbitals | 544 |
| Number of virtual orbitals | 430 |
| Standard InChI | InChI=1S/C28H32N3O/c1-19-10-11-22-17-23(28(30-27(22)16-19)31-14-12-24(32)13-15-31)18-29-20(2)25-9-5-7-21-6-3-4-8-26(21)25/h3-11,16-17,20,24,29-30,32H,12-15,18H2,1-2H3/t20-/m1/s1 |
| Total Energy | -1316.372413 |
| Entropy | 2.909207D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1316.371469 |
| Standard InChI Key | InChIKey=GAZIENRFOUYMKF-HXUWFJFHSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]2[CH][C](CN[C@H](C)C3=CC=C[C]4C=CC=C[C]34)[C](N[C]2[CH]1)N5CC[C@@H](O)CC5 |
| SMILES | O[C@@H]1CC[N@@]([C]2[NH][C]3[CH][C]([CH][CH][C]3[CH][C]2CN[C@@H]([C]2=[CH][CH]=[CH][C]3[C]2[CH]=[CH][CH]=[CH]3)C)C)CC1 |
| Gibbs energy | -1316.458207 |
| Thermal correction to Energy | 0.618713 |
| Thermal correction to Enthalpy | 0.619658 |
| Thermal correction to Gibbs energy | 0.53292 |
