| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1OC)[C@@H]2c3c(n[nH]c3C(=O)N2C4CCCCC4)c5ccc(cc5)Cl |
| Molar mass | 465.18192 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.00937 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.540478 |
| InChI | InChI=1/C26H28ClN3O3/c1-3-33-20-14-11-17(15-21(20)32-2)25-22-23(16-9-12-18(27)13-10-16)28-29-24(22)26(31)30(25)19-7-5-4-6-8-19/h9-15,19,25H,3-8H2,1-2H3,(H,28,29)/t25-/m1/s1/f/h29H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1847.734992 |
| Input SMILES | CCOc1ccc(cc1OC)[C@H]1N(C2CCCCC2)C(=O)c2c1c(n[nH]2)c1ccc(cc1)Cl |
| Number of orbitals | 555 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C26H28ClN3O3/c1-3-33-20-14-11-17(15-21(20)32-2)25-22-23(16-9-12-18(27)13-10-16)28-29-24(22)26(31)30(25)19-7-5-4-6-8-19/h9-15,19,25H,3-8H2,1-2H3,(H,28,29)/t25-/m1/s1 |
| Total Energy | -1847.706855 |
| Entropy | 3.087339D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1847.705911 |
| Standard InChI Key | InChIKey=ZEVBFVVEZFHENN-RUZDIDTESA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][C]1OC)[C@@H]2[C]3[C]([N]N[C]3C(=O)N2C4CCCCC4)[C]5[CH][CH][C](Cl)[CH][CH]5 |
| SMILES | CCO[C]1[CH][CH][C]([CH][C]1OC)[C@H]1N(C2CCCCC2)C(=O)[C]2[C]1[C]([N][NH]2)[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -1847.79796 |
| Thermal correction to Energy | 0.568615 |
| Thermal correction to Enthalpy | 0.569559 |
| Thermal correction to Gibbs energy | 0.477511 |
