| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@]12CCC[C@]([C@H]1CCC(=C)[C@@H]2CCc3ccoc3C[NH2+]C4CCCCC4)(C)C(=O)OC |
| Molar mass | 442.33212 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.03931 |
| Number of basis functions | 568 |
| Zero Point Vibrational Energy | 0.739851 |
| InChI | InChI=1/C28H44NO3/c1-20-11-14-25-27(2,16-8-17-28(25,3)26(30)31-4)23(20)13-12-21-15-18-32-24(21)19-29-22-9-6-5-7-10-22/h15,18,22-23,25H,1,5-14,16-17,19,29H2,2-4H3/t23-,25-,27-,28-/m0/s1 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1364.021175 |
| Input SMILES | COC(=O)[C@@]1(C)CCC[C@@]2([C@@H]1CCC(=C)[C@@H]2CCc1ccoc1C[NH2+]C1CCCCC1)C |
| Number of orbitals | 568 |
| Number of virtual orbitals | 447 |
| Standard InChI | InChI=1S/C28H44NO3/c1-20-11-14-25-27(2,16-8-17-28(25,3)26(30)31-4)23(20)13-12-21-15-18-32-24(21)19-29-22-9-6-5-7-10-22/h15,18,22-23,25H,1,5-14,16-17,19,29H2,2-4H3/t23-,25-,27-,28-/m0/s1 |
| Total Energy | -1363.990886 |
| Entropy | 3.235821D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1363.989942 |
| Standard InChI Key | InChIKey=JEEXVEVMUMKONH-QSLMFXOGSA-N |
| Final Isomeric SMILES | COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@@H](CCc3ccoc3C[NH2]C4CCCCC4)C(=C)CC[C@H]12 |
| SMILES | COC(=O)[C@@]1(C)CCC[C@@]2([C@@H]1CCC(=C)[C@@H]2CC[C]1[CH]=COC=1C[NH2]C1CCCCC1)C |
| Gibbs energy | -1364.086418 |
| Thermal correction to Energy | 0.77014 |
| Thermal correction to Enthalpy | 0.771085 |
| Thermal correction to Gibbs energy | 0.674609 |
