| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(ccc2c1NC(=O)[C@]23[C@H]4[C@@H]([C@H](N3)CCC(=O)N)C(=O)N(C4=O)Cc5ccccc5)Cl |
| Molar mass | 466.14078 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.54162 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.4773 |
| InChI | InChI=1/C24H23ClN4O4/c1-12-15(25)8-7-14-20(12)27-23(33)24(14)19-18(16(28-24)9-10-17(26)30)21(31)29(22(19)32)11-13-5-3-2-4-6-13/h2-8,16,18-19,28H,9-11H2,1H3,(H2,26,30)(H,27,33)/t16-,18-,19+,24-/m1/s1/f/h27H,26H2 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1898.582967 |
| Input SMILES | NC(=O)CC[C@H]1N[C@]2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccccc1)C(=O)Nc1c2ccc(c1C)Cl |
| Number of orbitals | 545 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C24H23ClN4O4/c1-12-15(25)8-7-14-20(12)27-23(33)24(14)19-18(16(28-24)9-10-17(26)30)21(31)29(22(19)32)11-13-5-3-2-4-6-13/h2-8,16,18-19,28H,9-11H2,1H3,(H2,26,30)(H,27,33)/t16-,18-,19+,24-/m1/s1 |
| Total Energy | -1898.555038 |
| Entropy | 3.087238D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1898.554094 |
| Standard InChI Key | InChIKey=YUVYOMNLDQYVSI-SYSFZUQMSA-N |
| Final Isomeric SMILES | C[C]1[C](Cl)[CH][CH][C]2[C]1NC(=O)[C@@]23N[C@H](CCC(N)=O)[C@@H]4[C@H]3C(=O)N(C[C]5[CH][CH][CH][CH][CH]5)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][CH]1)C(=O)N[C]1[C]2[CH][CH][C]([C]1C)Cl |
| Gibbs energy | -1898.64614 |
| Thermal correction to Energy | 0.505228 |
| Thermal correction to Enthalpy | 0.506172 |
| Thermal correction to Gibbs energy | 0.414126 |
