| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)Oc1ccc(cc1OC)[C@@H]2C3=C(C[C@H](CC3=O)c4cccc(c4)OC)Nc5ccccc5N2 |
| Molar mass | 484.19982 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.78351 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.559234 |
| InChI | InChI=1/C29H28N2O5/c1-17(32)36-26-12-11-19(16-27(26)35-3)29-28-24(30-22-9-4-5-10-23(22)31-29)14-20(15-25(28)33)18-7-6-8-21(13-18)34-2/h4-13,16,20,29-31H,14-15H2,1-3H3/t20-,29-/m1/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1597.128261 |
| Input SMILES | COc1cccc(c1)[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(c(c1)OC)OC(=O)C |
| Number of orbitals | 596 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C29H28N2O5/c1-17(32)36-26-12-11-19(16-27(26)35-3)29-28-24(30-22-9-4-5-10-23(22)31-29)14-20(15-25(28)33)18-7-6-8-21(13-18)34-2/h4-13,16,20,29-31H,14-15H2,1-3H3/t20-,29-/m1/s1 |
| Total Energy | -1597.098085 |
| Entropy | 3.249136D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1597.097141 |
| Standard InChI Key | InChIKey=WKTHJAHTCSZEAD-ACSYHNTCSA-N |
| Final Isomeric SMILES | COc1cccc(c1)[C@H]2CC(=O)C3=C(C2)Nc4ccccc4N[C@@H]3c5ccc(OC(C)=O)c(OC)c5 |
| SMILES | COc1cccc(c1)[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(c(c1)OC)OC(=O)C |
| Gibbs energy | -1597.194014 |
| Thermal correction to Energy | 0.58941 |
| Thermal correction to Enthalpy | 0.590354 |
| Thermal correction to Gibbs energy | 0.493481 |
