| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)[C@H]2[C@H]3C(=c4cc(ccc4=[NH+]3)OC)CCN2C(=O)Nc5ccc6c(c5)OCCO6 |
| Molar mass | 486.2029 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.67027 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.563986 |
| InChI | InChI=1/C28H29N3O5/c1-33-19-6-3-17(4-7-19)27-26-21(22-16-20(34-2)8-9-23(22)30-26)11-12-31(27)28(32)29-18-5-10-24-25(15-18)36-14-13-35-24/h3-10,15-16,23,26-27,30H,11-14H2,1-2H3,(H,29,32)/t23-,26-,27+/m1/s1/f/h29H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1613.491409 |
| Input SMILES | COc1ccc(cc1)[C@@H]1N(CCC2=c3c(=[NH+][C@@H]12)ccc(c3)OC)C(=O)Nc1ccc2c(c1)OCCO2 |
| Number of orbitals | 596 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C28H29N3O5/c1-33-19-6-3-17(4-7-19)27-26-21(22-16-20(34-2)8-9-23(22)30-26)11-12-31(27)28(32)29-18-5-10-24-25(15-18)36-14-13-35-24/h3-10,15-16,23,26-27,30H,11-14H2,1-2H3,(H,29,32)/t23-,26-,27+/m1/s1 |
| Total Energy | -1613.462626 |
| Entropy | 3.138923D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1613.461681 |
| Standard InChI Key | InChIKey=APJIAMCEJHLGBT-MVNQZMKCSA-N |
| Final Isomeric SMILES | COc1ccc(cc1)[C@H]2[C@@H]3N[C@@H]4C=CC(=CC4=C3CCN2C(=O)Nc5ccc6OCCOc6c5)OC |
| SMILES | COC1=CC2=C3CCN([C@H]([C@@H]3N[C@@H]2C=C1)c1ccc(cc1)OC)C(=O)Nc1ccc2c(c1)OCCO2 |
| Gibbs energy | -1613.555268 |
| Thermal correction to Energy | 0.59277 |
| Thermal correction to Enthalpy | 0.593714 |
| Thermal correction to Gibbs energy | 0.500127 |
