| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(cc2c1NC(=O)[C@@]23[C@@H](C[C@@H]([NH2+]3)CC(=O)N)C(=O)Nc4cc(ccc4OC)Cl)Cl |
| Molar mass | 477.10964 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.12609 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.469406 |
| InChI | InChI=1/C22H23Cl2N4O4/c1-10-5-12(24)6-14-19(10)27-21(31)22(14)15(8-13(28-22)9-18(25)29)20(30)26-16-7-11(23)3-4-17(16)32-2/h3-7,13,15H,8-9,28H2,1-2H3,(H2,25,29)(H,26,30)(H,27,31)/t13-,15+,22+/m1/s1/f/h26-27H,25H2 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2282.102668 |
| Input SMILES | COc1ccc(cc1NC(=O)[C@@H]1C[C@@H]([NH2+][C@@]21C(=O)Nc1c2cc(Cl)cc1C)CC(=O)N)Cl |
| Number of orbitals | 534 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C22H23Cl2N4O4/c1-10-5-12(24)6-14-19(10)27-21(31)22(14)15(8-13(28-22)9-18(25)29)20(30)26-16-7-11(23)3-4-17(16)32-2/h3-7,13,15H,8-9,28H2,1-2H3,(H2,25,29)(H,26,30)(H,27,31)/t13-,15+,22+/m1/s1 |
| Total Energy | -2282.074323 |
| Entropy | 3.103002D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2282.073379 |
| Standard InChI Key | InChIKey=UFBCHNSODNKUHM-OXDBHQQFSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C](Cl)[CH][C]1NC(=O)[C@@H]2C[C@H](CC(N)=O)[NH2][C@@]23[C]4[CH][C](Cl)[CH][C](C)[C]4NC3=O |
| SMILES | CO[C]1[CH][CH][C]([CH][C]1NC(=O)[C@@H]1C[C@@H]([NH2][C@@]21C(=O)N[C]1[C]2[CH][C]([CH][C]1C)Cl)C[C]([NH2])=O)Cl |
| Gibbs energy | -2282.165895 |
| Thermal correction to Energy | 0.497752 |
| Thermal correction to Enthalpy | 0.498696 |
| Thermal correction to Gibbs energy | 0.406179 |
