| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)CN2C(=O)[C@@H]3[C@H](N[C@]4([C@@H]3C2=O)c5cccc(c5NC4=O)Cl)CCC(=O)N)Cl |
| Molar mass | 486.08616 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.57073 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.437746 |
| InChI | InChI=1/C23H20Cl2N4O4/c24-13-6-2-1-4-11(13)10-29-20(31)17-15(8-9-16(26)30)28-23(18(17)21(29)32)12-5-3-7-14(25)19(12)27-22(23)33/h1-7,15,17-18,28H,8-10H2,(H2,26,30)(H,27,33)/t15-,17-,18+,23+/m1/s1/f/h27H,26H2 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2318.485209 |
| Input SMILES | NC(=O)CC[C@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccccc1Cl)C(=O)Nc1c2cccc1Cl |
| Number of orbitals | 543 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C23H20Cl2N4O4/c24-13-6-2-1-4-11(13)10-29-20(31)17-15(8-9-16(26)30)28-23(18(17)21(29)32)12-5-3-7-14(25)19(12)27-22(23)33/h1-7,15,17-18,28H,8-10H2,(H2,26,30)(H,27,33)/t15-,17-,18+,23+/m1/s1 |
| Total Energy | -2318.457938 |
| Entropy | 3.052021D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2318.456994 |
| Standard InChI Key | InChIKey=OLWPECOOXQOAQE-VGHKVXAASA-N |
| Final Isomeric SMILES | NC(=O)CC[C@H]1N[C@@]2([C]3[CH][CH][CH][C](Cl)[C]3NC2=O)[C@H]4[C@@H]1C(=O)N(C[C]5[CH][CH][CH][CH][C]5Cl)C4=O |
| SMILES | NC(=O)CC[C@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)C[C]1[CH][CH][CH][CH][C]1Cl)C(=O)N[C]1[C]2[CH][CH][CH][C]1Cl |
| Gibbs energy | -2318.54799 |
| Thermal correction to Energy | 0.465016 |
| Thermal correction to Enthalpy | 0.46596 |
| Thermal correction to Gibbs energy | 0.374965 |
