| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)NC(=O)[C@@H]2[C@H]3C=C[C@@]4([C@@H]2C(=O)N([C@@H]4C(=O)NC5CCCCC5)C6CC6)O3 |
| Molar mass | 449.23146 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.80774 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.581162 |
| InChI | InChI=1/C26H31N3O4/c1-15-7-9-17(10-8-15)27-23(30)20-19-13-14-26(33-19)21(20)25(32)29(18-11-12-18)22(26)24(31)28-16-5-3-2-4-6-16/h7-10,13-14,16,18-22H,2-6,11-12H2,1H3,(H,27,30)(H,28,31)/t19-,20-,21+,22-,26+/m1/s1/f/h27-28H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1464.841305 |
| Input SMILES | O=C([C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N([C@@H]3C(=O)NC1CCCCC1)C1CC1)O2)Nc1ccc(cc1)C |
| Number of orbitals | 557 |
| Number of virtual orbitals | 437 |
| Standard InChI | InChI=1S/C26H31N3O4/c1-15-7-9-17(10-8-15)27-23(30)20-19-13-14-26(33-19)21(20)25(32)29(18-11-12-18)22(26)24(31)28-16-5-3-2-4-6-16/h7-10,13-14,16,18-22H,2-6,11-12H2,1H3,(H,27,30)(H,28,31)/t19-,20-,21+,22-,26+/m1/s1 |
| Total Energy | -1464.81354 |
| Entropy | 3.130941D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1464.812596 |
| Standard InChI Key | InChIKey=GCFPDJBRSQINIT-XGVVWFOMSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C@@H]2[C@@H]3O[C@@]4(C=C3)[C@@H]2C(=O)N(C5CC5)[C@@H]4C(=O)NC6CCCCC6 |
| SMILES | O=C([C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N([C@@H]3C(=O)NC1CCCCC1)C1CC1)O2)N[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -1464.905945 |
| Thermal correction to Energy | 0.608927 |
| Thermal correction to Enthalpy | 0.609871 |
| Thermal correction to Gibbs energy | 0.516523 |
