| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COC(=O)Nc4nc3ccc(Oc2ccc(NC(=O)Nc1cc(C(F)(F)F)ccc1F)cc2)nc3[nH]4 |
| Molar mass | 504.11692 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.99222 |
| Number of basis functions | 572 |
| Zero Point Vibrational Energy | 0.403387 |
| InChI | InChI=1/C22H16F4N6O4/c1-35-21(34)32-19-28-15-8-9-17(30-18(15)31-19)36-13-5-3-12(4-6-13)27-20(33)29-16-10-11(22(24,25)26)2-7-14(16)23/h2-10H,1H3,(H2,27,29,33)(H2,28,30,31,32,34)/f/h27,29,31-32H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1866.015722 |
| Input SMILES | COC(=O)Nc1nc2c([nH]1)nc(cc2)Oc1ccc(cc1)NC(=O)Nc1cc(ccc1F)C(F)(F)F |
| Number of orbitals | 572 |
| Number of virtual orbitals | 443 |
| Standard InChI | InChI=1S/C22H16F4N6O4/c1-35-21(34)32-19-28-15-8-9-17(30-18(15)31-19)36-13-5-3-12(4-6-13)27-20(33)29-16-10-11(22(24,25)26)2-7-14(16)23/h2-10H,1H3,(H2,27,29,33)(H2,28,30,31,32,34) |
| Total Energy | -1865.986574 |
| Entropy | 3.351333D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1865.98563 |
| Standard InChI Key | InChIKey=YZBMZVFTUOENSZ-UHFFFAOYSA-N |
| Final Isomeric SMILES | COC(=O)Nc1[nH]c2nc(Oc3ccc(NC(=O)Nc4cc(ccc4F)C(F)(F)F)cc3)ccc2n1 |
| SMILES | COC(=O)Nc1nc2c([nH]1)nc(cc2)Oc1ccc(cc1)NC(=O)Nc1cc(ccc1F)C(F)(F)F |
| Gibbs energy | -1866.08555 |
| Thermal correction to Energy | 0.432535 |
| Thermal correction to Enthalpy | 0.433479 |
| Thermal correction to Gibbs energy | 0.333559 |
