| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1)[C@@H]2c3c(n[nH]c3C(=O)N2Cc4ccc(cc4)OC)c5cc(c(cc5O)C)Cl |
| Molar mass | 503.16118 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.84256 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.531242 |
| InChI | InChI=1/C28H26ClN3O4/c1-4-36-20-11-7-18(8-12-20)27-24-25(21-14-22(29)16(2)13-23(21)33)30-31-26(24)28(34)32(27)15-17-5-9-19(35-3)10-6-17/h5-14,27,33H,4,15H2,1-3H3,(H,30,31)/t27-/m1/s1/f/h31H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1997.182563 |
| Input SMILES | CCOc1ccc(cc1)[C@H]1N(Cc2ccc(cc2)OC)C(=O)c2c1c(n[nH]2)c1cc(Cl)c(cc1O)C |
| Number of orbitals | 596 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C28H26ClN3O4/c1-4-36-20-11-7-18(8-12-20)27-24-25(21-14-22(29)16(2)13-23(21)33)30-31-26(24)28(34)32(27)15-17-5-9-19(35-3)10-6-17/h5-14,27,33H,4,15H2,1-3H3,(H,30,31)/t27-/m1/s1 |
| Total Energy | -1997.152026 |
| Entropy | 3.308234D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1997.151082 |
| Standard InChI Key | InChIKey=HFTQDCAEBWCNNG-HHHXNRCGSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)[C@@H]2[C]3[C]([N]N[C]3C(=O)N2C[C]4[CH][CH][C]([CH][CH]4)OC)[C]5[CH][C](Cl)[C](C)[CH][C]5O |
| SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)[C@H]1N(C[C]2[CH][CH][C]([CH][CH]2)OC)C(=O)[C]2[C]1[C]([N][NH]2)[C]1[CH][C]([C]([CH][C]1O)C)Cl |
| Gibbs energy | -1997.249717 |
| Thermal correction to Energy | 0.561779 |
| Thermal correction to Enthalpy | 0.562723 |
| Thermal correction to Gibbs energy | 0.464088 |
