| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc2c(c1)c(c(o2)C(=O)Oc3ccc4c(c3)OC(=C([C@@H]4c5ccc(c(c5)Cl)Cl)C#N)N)C |
| Molar mass | 518.08001 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.67113 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.450569 |
| InChI | InChI=1/C28H20Cl2N2O4/c1-3-15-4-9-23-19(10-15)14(2)26(35-23)28(33)34-17-6-7-18-24(12-17)36-27(32)20(13-31)25(18)16-5-8-21(29)22(30)11-16/h4-12,25H,3,32H2,1-2H3/t25-/m1/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2398.831572 |
| Input SMILES | N#CC1=C(N)Oc2c([C@H]1c1ccc(c(c1)Cl)Cl)ccc(c2)OC(=O)c1oc2c(c1C)cc(cc2)CC |
| Number of orbitals | 588 |
| Number of virtual orbitals | 454 |
| Standard InChI | InChI=1S/C28H20Cl2N2O4/c1-3-15-4-9-23-19(10-15)14(2)26(35-23)28(33)34-17-6-7-18-24(12-17)36-27(32)20(13-31)25(18)16-5-8-21(29)22(30)11-16/h4-12,25H,3,32H2,1-2H3/t25-/m1/s1 |
| Total Energy | -2398.80152 |
| Entropy | 3.313567D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2398.800576 |
| Standard InChI Key | InChIKey=DPEIBJNPDMUSHG-RUZDIDTESA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]2OC(=C(C)[C]2[CH]1)C(=O)O[C]3[CH][CH][C]4[C]([CH]3)OC(=C(C#N)[C@@H]4[C]5[CH][CH][C](Cl)[C](Cl)[CH]5)N |
| SMILES | N#CC1=C(N)O[C]2[C]([CH][CH][C]([CH]2)OC(=O)C2=[C]([C]3[C]([CH][CH][C]([CH]3)CC)O2)C)[C@H]1[C]1[CH][CH][C]([C]([CH]1)Cl)Cl |
| Gibbs energy | -2398.89937 |
| Thermal correction to Energy | 0.480621 |
| Thermal correction to Enthalpy | 0.481565 |
| Thermal correction to Gibbs energy | 0.382771 |
