| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CCCC[NH+]1CCCN(Cc2ccc3c(c2)OCO3)C(=O)Nc4c(cccc4C(C)C)C(C)C |
| Molar mass | 494.33827 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.07222 |
| Number of basis functions | 628 |
| Zero Point Vibrational Energy | 0.76072 |
| InChI | InChI=1/C30H44N3O3/c1-21(2)25-11-8-12-26(22(3)4)29(25)31-30(34)33(17-9-16-32-15-7-6-10-23(32)5)19-24-13-14-27-28(18-24)36-20-35-27/h8,11-14,18,21-23,32H,6-7,9-10,15-17,19-20H2,1-5H3,(H,31,34)/t23-/m1/s1/f/h31H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1548.657014 |
| Input SMILES | O=C(N(Cc1ccc2c(c1)OCO2)CCC[NH+]1CCCC[C@H]1C)Nc1c(cccc1C(C)C)C(C)C |
| Number of orbitals | 628 |
| Number of virtual orbitals | 494 |
| Standard InChI | InChI=1S/C30H44N3O3/c1-21(2)25-11-8-12-26(22(3)4)29(25)31-30(34)33(17-9-16-32-15-7-6-10-23(32)5)19-24-13-14-27-28(18-24)36-20-35-27/h8,11-14,18,21-23,32H,6-7,9-10,15-17,19-20H2,1-5H3,(H,31,34)/t23-/m1/s1 |
| Total Energy | -1548.62268 |
| Entropy | 3.617038D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1548.621736 |
| Standard InChI Key | InChIKey=LBERJPJQCIYFHL-HSZRJFAPSA-N |
| Final Isomeric SMILES | CC(C)[C]1[CH][CH][CH][C]([C]1NC(=O)N(CCC[NH]2CCCC[C@H]2C)C[C]3[CH][CH][C]4OCO[C]4[CH]3)C(C)C |
| SMILES | O=C(N(C[C]1[CH][CH][C]2[C]([CH]1)OCO2)CCC[NH]1CCCC[C@H]1C)N[C]1[C]([CH][CH][CH][C]1C(C)C)C(C)C |
| Gibbs energy | -1548.729578 |
| Thermal correction to Energy | 0.795054 |
| Thermal correction to Enthalpy | 0.795998 |
| Thermal correction to Gibbs energy | 0.688156 |
