| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(C[C@@](CCO1)(CC[NH2+]C[C@@H]2[C@H]3C[C@H]4C(=C)CCC[C@@]4(C[C@H]3OC2=O)C)c5ccc(cc5)OC)C |
| Molar mass | 496.34268 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.38379 |
| Number of basis functions | 632 |
| Zero Point Vibrational Energy | 0.789268 |
| InChI | InChI=1/C31H46NO4/c1-21-7-6-12-30(4)18-27-24(17-26(21)30)25(28(33)36-27)19-32-15-13-31(14-16-35-29(2,3)20-31)22-8-10-23(34-5)11-9-22/h8-11,24-27H,1,6-7,12-20,32H2,2-5H3/t24-,25-,26+,27-,30-,31+/m1/s1 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1553.606049 |
| Input SMILES | COc1ccc(cc1)[C@]1(CCOC(C1)(C)C)CC[NH2+]C[C@H]1C(=O)O[C@H]2[C@@H]1C[C@H]1C(=C)CCC[C@@]1(C2)C |
| Number of orbitals | 632 |
| Number of virtual orbitals | 497 |
| Standard InChI | InChI=1S/C31H46NO4/c1-21-7-6-12-30(4)18-27-24(17-26(21)30)25(28(33)36-27)19-32-15-13-31(14-16-35-29(2,3)20-31)22-8-10-23(34-5)11-9-22/h8-11,24-27H,1,6-7,12-20,32H2,2-5H3/t24-,25-,26+,27-,30-,31+/m1/s1 |
| Total Energy | -1553.573627 |
| Entropy | 3.332148D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1553.572683 |
| Standard InChI Key | InChIKey=ARCZYSUERXUGEG-OGVMMJPESA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C@@]2(CC[NH2]C[C@@H]3[C@H]4C[C@H]5C(=C)CCC[C@]5(C)C[C@H]4OC3=O)CCOC(C)(C)C2 |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C@@]1(CC[NH2]C[C@H]2C(=O)O[C@H]3[C@@H]2C[C@H]2C(=C)CCC[C@@]2(C3)C)CCOC(C1)(C)C |
| Gibbs energy | -1553.672031 |
| Thermal correction to Energy | 0.82169 |
| Thermal correction to Enthalpy | 0.822634 |
| Thermal correction to Gibbs energy | 0.723286 |
