| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)[C@]3([C@H]4[C@@H]([C@@H](N3)CCC(=O)N)C(=O)N(C4=O)c5ccc(c(c5)Cl)Cl)C(=O)N2 |
| Molar mass | 472.07051 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.52366 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.40659 |
| InChI | InChI=1/C22H18Cl2N4O4/c23-12-6-5-10(9-13(12)24)28-19(30)17-15(7-8-16(25)29)27-22(18(17)20(28)31)11-3-1-2-4-14(11)26-21(22)32/h1-6,9,15,17-18,27H,7-8H2,(H2,25,29)(H,26,32)/t15-,17+,18-,22-/m0/s1/f/h26H,25H2 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -2279.466145 |
| Input SMILES | NC(=O)CC[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccc(c(c1)Cl)Cl)C(=O)Nc1c2cccc1 |
| Number of orbitals | 524 |
| Number of virtual orbitals | 402 |
| Standard InChI | InChI=1S/C22H18Cl2N4O4/c23-12-6-5-10(9-13(12)24)28-19(30)17-15(7-8-16(25)29)27-22(18(17)20(28)31)11-3-1-2-4-14(11)26-21(22)32/h1-6,9,15,17-18,27H,7-8H2,(H2,25,29)(H,26,32)/t15-,17+,18-,22-/m0/s1 |
| Total Energy | -2279.440205 |
| Entropy | 2.938856D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2279.43926 |
| Standard InChI Key | InChIKey=YSIZNFPCELLMEC-PBWVOLNLSA-N |
| Final Isomeric SMILES | NC(=O)CC[C@@H]1N[C@@]2([C]3[CH][CH][CH][CH][C]3NC2=O)[C@H]4[C@@H]1C(=O)N([C]5[CH][CH][C](Cl)[C](Cl)[CH]5)C4=O |
| SMILES | NC(=O)CC[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)[C]1[CH][CH][C]([C]([CH]1)Cl)Cl)C(=O)N[C]1[C]2[CH][CH][CH][CH]1 |
| Gibbs energy | -2279.526882 |
| Thermal correction to Energy | 0.43253 |
| Thermal correction to Enthalpy | 0.433475 |
| Thermal correction to Gibbs energy | 0.345853 |
