| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)c1ccc(cc1)[C@@H]2[C@@H]3CC=C[C@H]3c4cccc(c4N2)C(=O)NC5CCCCC5 |
| Molar mass | 444.30149 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.79248 |
| Number of basis functions | 571 |
| Zero Point Vibrational Energy | 0.673545 |
| InChI | InChI=1/C29H38N3O/c1-3-32(4-2)22-18-16-20(17-19-22)27-24-13-8-12-23(24)25-14-9-15-26(28(25)31-27)29(33)30-21-10-6-5-7-11-21/h8-9,12,14-19,21,23-24,27,31-32H,3-7,10-11,13H2,1-2H3,(H,30,33)/t23-,24-,27-/m1/s1/f/h30H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1357.66499 |
| Input SMILES | CC[NH+](c1ccc(cc1)[C@H]1Nc2c([C@H]3[C@H]1CC=C3)cccc2C(=O)NC1CCCCC1)CC |
| Number of orbitals | 571 |
| Number of virtual orbitals | 451 |
| Standard InChI | InChI=1S/C29H38N3O/c1-3-32(4-2)22-18-16-20(17-19-22)27-24-13-8-12-23(24)25-14-9-15-26(28(25)31-27)29(33)30-21-10-6-5-7-11-21/h8-9,12,14-19,21,23-24,27,31-32H,3-7,10-11,13H2,1-2H3,(H,30,33)/t23-,24-,27-/m1/s1 |
| Total Energy | -1357.636358 |
| Entropy | 3.109643D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1357.635413 |
| Standard InChI Key | InChIKey=NKLITQSPPQMOOD-FKCDAAJZSA-N |
| Final Isomeric SMILES | CC[NH](CC)[C]1[CH][CH][C]([CH][CH]1)[C@H]2N[C]3[C]([CH][CH][CH][C]3C(=O)NC4CCCCC4)[C@@H]5C=CC[C@@H]25 |
| SMILES | CC[NH]([C]1[CH][CH][C]([CH][CH]1)[C@H]1N[C]2[C]([CH][CH][CH][C]2[C]([NH]C2CCCCC2)=O)[C@H]2[C@H]1CC=C2)CC |
| Gibbs energy | -1357.728127 |
| Thermal correction to Energy | 0.702177 |
| Thermal correction to Enthalpy | 0.703121 |
| Thermal correction to Gibbs energy | 0.610408 |
