| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(cc(c1OCC(=O)NC(C)(C)C)Br)C[NH2+][C@H](C)C23CC4CC(C2)CC(C4)C3 |
| Molar mass | 521.23788 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.95114 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.714186 |
| InChI | InChI=1/C27H42BrN2O3/c1-6-32-23-11-21(10-22(28)25(23)33-16-24(31)30-26(3,4)5)15-29-17(2)27-12-18-7-19(13-27)9-20(8-18)14-27/h10-11,17-20H,6-9,12-16,29H2,1-5H3,(H,30,31)/t17-,18-,19+,20-,27-/m1/s1/f/h30H |
| Number of occupied orbitals | 138 |
| Energy at 0K | -3949.385777 |
| Input SMILES | CCOc1cc(C[NH2+][C@@H](C23CC4CC(C3)CC(C2)C4)C)cc(c1OCC(=O)NC(C)(C)C)Br |
| Number of orbitals | 594 |
| Number of virtual orbitals | 456 |
| Standard InChI | InChI=1S/C27H42BrN2O3/c1-6-32-23-11-21(10-22(28)25(23)33-16-24(31)30-26(3,4)5)15-29-17(2)27-12-18-7-19(13-27)9-20(8-18)14-27/h10-11,17-20H,6-9,12-16,29H2,1-5H3,(H,30,31)/t17-,18-,19+,20-,27-/m1/s1 |
| Total Energy | -3949.353916 |
| Entropy | 3.388160D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3949.352972 |
| Standard InChI Key | InChIKey=DHYCVDXWDMBXQC-ADTLFBKLSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][C](Br)[C]1OCC(=O)NC(C)(C)C)C[NH2][C@H](C)C23CC4CC(CC(C4)C2)C3 |
| SMILES | CCO[C]1[CH][C]([CH][C]([C]1OCC(=O)NC(C)(C)C)Br)C[NH2][C@@H]([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C |
| Gibbs energy | -3949.45399 |
| Thermal correction to Energy | 0.746047 |
| Thermal correction to Enthalpy | 0.746991 |
| Thermal correction to Gibbs energy | 0.645974 |
