| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)CN2c3ccccc3[C@@]4(C2=O)c5c(=O)c6cc(ccc6oc5C(=O)N4CCO)Cl |
| Molar mass | 500.1139 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.86895 |
| Number of basis functions | 586 |
| Zero Point Vibrational Energy | 0.470148 |
| InChI | InChI=1/C28H21ClN2O5/c1-16-5-4-6-17(13-16)15-30-21-8-3-2-7-20(21)28(27(30)35)23-24(33)19-14-18(29)9-10-22(19)36-25(23)26(34)31(28)11-12-32/h2-10,13-14,32H,11-12,15H2,1H3/t28-/m0/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2014.807812 |
| Input SMILES | OCCN1C(=O)c2c([C@]31C(=O)N(c1c3cccc1)Cc1cccc(c1)C)c(=O)c1c(o2)ccc(c1)Cl |
| Number of orbitals | 586 |
| Number of virtual orbitals | 456 |
| Standard InChI | InChI=1S/C28H21ClN2O5/c1-16-5-4-6-17(13-16)15-30-21-8-3-2-7-20(21)28(27(30)35)23-24(33)19-14-18(29)9-10-22(19)36-25(23)26(34)31(28)11-12-32/h2-10,13-14,32H,11-12,15H2,1H3/t28-/m0/s1 |
| Total Energy | -2014.779112 |
| Entropy | 3.122656D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2014.778168 |
| Standard InChI Key | InChIKey=IZEWQLHJNJHFQN-NDEPHWFRSA-N |
| Final Isomeric SMILES | Cc1cccc(CN2C(=O)[C@]3(N(CCO)C(=O)C4=C3C(=O)c5cc(Cl)ccc5O4)c6ccccc26)c1 |
| SMILES | OCCN1C(=O)c2c([C@]31C(=O)N(c1c3cccc1)Cc1cccc(c1)C)c(=O)c1c(o2)ccc(c1)Cl |
| Gibbs energy | -2014.87127 |
| Thermal correction to Energy | 0.498848 |
| Thermal correction to Enthalpy | 0.499792 |
| Thermal correction to Gibbs energy | 0.406691 |
