| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC[C@H](CC)C(=O)N(Cc1ccc(o1)C)[C@H](c2ccc(cc2)C)C(=O)NC(C)(C)CC(C)(C)C |
| Molar mass | 496.36649 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.79686 |
| Number of basis functions | 636 |
| Zero Point Vibrational Energy | 0.797478 |
| InChI | InChI=1/C31H48N2O3/c1-10-12-13-24(11-2)29(35)33(20-26-19-16-23(4)36-26)27(25-17-14-22(3)15-18-25)28(34)32-31(8,9)21-30(5,6)7/h14-19,24,27H,10-13,20-21H2,1-9H3,(H,32,34)/t24-,27+/m0/s1/f/h32H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -1534.576045 |
| Input SMILES | CCCC[C@@H](C(=O)N([C@@H](C(=O)NC(CC(C)(C)C)(C)C)c1ccc(cc1)C)Cc1ccc(o1)C)CC |
| Number of orbitals | 636 |
| Number of virtual orbitals | 500 |
| Standard InChI | InChI=1S/C31H48N2O3/c1-10-12-13-24(11-2)29(35)33(20-26-19-16-23(4)36-26)27(25-17-14-22(3)15-18-25)28(34)32-31(8,9)21-30(5,6)7/h14-19,24,27H,10-13,20-21H2,1-9H3,(H,32,34)/t24-,27+/m0/s1 |
| Total Energy | -1534.53742 |
| Entropy | 3.906188D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1534.536476 |
| Standard InChI Key | InChIKey=PMOBUSJUEXLMQL-RPLLCQBOSA-N |
| Final Isomeric SMILES | CCCC[C@H](CC)C(=O)N(Cc1oc(C)cc1)[C@H]([C]2[CH][CH][C](C)[CH][CH]2)C(=O)NC(C)(C)CC(C)(C)C |
| SMILES | CCCC[C@@H](C(=O)N([C@@H](C(=O)NC(CC(C)(C)C)(C)C)[C]1[CH][CH][C]([CH][CH]1)C)CC1=[CH][CH]=C(O1)C)CC |
| Gibbs energy | -1534.652939 |
| Thermal correction to Energy | 0.836103 |
| Thermal correction to Enthalpy | 0.837047 |
| Thermal correction to Gibbs energy | 0.720585 |
