| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(C)C(=[NH2+])c1ccc(cc1F)C(=O)Nc2ccc(cc2C(=O)Nc3ccc(cn3)Cl)Cl |
| Molar mass | 474.08998 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.0439 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.417485 |
| InChI | InChI=1/C22H19Cl2FN5O2/c1-30(2)20(26)15-6-3-12(9-17(15)25)21(31)28-18-7-4-13(23)10-16(18)22(32)29-19-8-5-14(24)11-27-19/h3-11H,26H2,1-2H3,(H,28,31)(H,27,29,32)/f/h28-29H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -2283.978412 |
| Input SMILES | Clc1ccc(c(c1)C(=O)Nc1ccc(cn1)Cl)NC(=O)c1ccc(c(c1)F)C(=[NH2+])N(C)C |
| Number of orbitals | 526 |
| Number of virtual orbitals | 404 |
| Standard InChI | InChI=1S/C22H19Cl2FN5O2/c1-30(2)20(26)15-6-3-12(9-17(15)25)21(31)28-18-7-4-13(23)10-16(18)22(32)29-19-8-5-14(24)11-27-19/h3-11H,26H2,1-2H3,(H,28,31)(H,27,29,32) |
| Total Energy | -2283.950785 |
| Entropy | 3.085125D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2283.94984 |
| Standard InChI Key | InChIKey=IFTFBQQLBQCSGF-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN(C)[C](N)[C]1[CH][CH][C]([CH][C]1F)C(=O)N[C]2[CH][CH][C](Cl)[CH][C]2C(=O)N[C]3[CH][CH][C](Cl)[CH][N]3 |
| SMILES | Cl[C]1[CH][CH][C]([C]([CH]1)C(=O)N[C]1[CH][CH][C]([CH][N]1)Cl)NC(=O)[C]1[CH][CH][C]([C]([CH]1)F)[C]([N](C)C)[NH2] |
| Gibbs energy | -2284.041823 |
| Thermal correction to Energy | 0.445112 |
| Thermal correction to Enthalpy | 0.446056 |
| Thermal correction to Gibbs energy | 0.354074 |
