| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(c1c(cc(cn1)C(F)(F)F)Cl)NC(=O)CC(=O)Nc2ccc(c(c2)Cl)Cl |
| Molar mass | 453.99779 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.05318 |
| Number of basis functions | 456 |
| Zero Point Vibrational Energy | 0.296163 |
| InChI | InChI=1/C16H12Cl3F3N4O2/c1-26(15-12(19)4-8(7-23-15)16(20,21)22)25-14(28)6-13(27)24-9-2-3-10(17)11(18)5-9/h2-5,7H,6H2,1H3,(H,24,27)(H,25,28)/f/h24-25H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -2656.87701 |
| Input SMILES | O=C(NN(c1ncc(cc1Cl)C(F)(F)F)C)CC(=O)Nc1ccc(c(c1)Cl)Cl |
| Number of orbitals | 456 |
| Number of virtual orbitals | 341 |
| Standard InChI | InChI=1S/C16H12Cl3F3N4O2/c1-26(15-12(19)4-8(7-23-15)16(20,21)22)25-14(28)6-13(27)24-9-2-3-10(17)11(18)5-9/h2-5,7H,6H2,1H3,(H,24,27)(H,25,28) |
| Total Energy | -2656.852461 |
| Entropy | 2.929868D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2656.851516 |
| Standard InChI Key | InChIKey=JQKNHGQTYFLWPU-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN(NC(=O)CC(=O)N[C]1[CH][CH][C](Cl)[C](Cl)[CH]1)[C]2[N][CH][C]([CH][C]2Cl)C(F)(F)F |
| SMILES | O=C(NN([C]1[N][CH][C]([CH][C]1Cl)C(F)(F)F)C)CC(=O)N[C]1[CH][CH][C]([C]([CH]1)Cl)Cl |
| Gibbs energy | -2656.93887 |
| Thermal correction to Energy | 0.320713 |
| Thermal correction to Enthalpy | 0.321657 |
| Thermal correction to Gibbs energy | 0.234303 |
