| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1C(=O)N[C@H](CCC(=O)N)C(=O)OCC(=O)Nc2cc(ccc2C#N)Cl)F |
| Molar mass | 460.09498 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.28665 |
| Number of basis functions | 520 |
| Zero Point Vibrational Energy | 0.401581 |
| InChI | InChI=1/C21H18ClFN4O5/c22-14-4-1-13(10-24)17(9-14)26-19(29)11-32-21(31)16(7-8-18(25)28)27-20(30)12-2-5-15(23)6-3-12/h1-6,9,16H,7-8,11H2,(H2,25,28)(H,26,29)(H,27,30)/t16-/m1/s1/f/h26-27H,25H2 |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1956.42347 |
| Input SMILES | N#Cc1ccc(cc1NC(=O)COC(=O)[C@H](NC(=O)c1ccc(cc1)F)CCC(=O)N)Cl |
| Number of orbitals | 520 |
| Number of virtual orbitals | 401 |
| Standard InChI | InChI=1S/C21H18ClFN4O5/c22-14-4-1-13(10-24)17(9-14)26-19(29)11-32-21(31)16(7-8-18(25)28)27-20(30)12-2-5-15(23)6-3-12/h1-6,9,16H,7-8,11H2,(H2,25,28)(H,26,29)(H,27,30)/t16-/m1/s1 |
| Total Energy | -1956.394251 |
| Entropy | 3.347510D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1956.393307 |
| Standard InChI Key | InChIKey=RGVCAXNAOICWJD-MRXNPFEDSA-N |
| Final Isomeric SMILES | NC(=O)CC[C@@H](NC(=O)[C]1[CH][CH][C](F)[CH][CH]1)C(=O)OCC(=O)N[C]2[CH][C](Cl)[CH][CH][C]2C#N |
| SMILES | N#C[C]1[CH][CH][C]([CH][C]1NC(=O)COC(=O)[C@H](NC(=O)[C]1[CH][CH][C]([CH][CH]1)F)CCC(=O)N)Cl |
| Gibbs energy | -1956.493113 |
| Thermal correction to Energy | 0.4308 |
| Thermal correction to Enthalpy | 0.431744 |
| Thermal correction to Gibbs energy | 0.331938 |
