| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cc(cc(c1)OC)C(=O)Nc2c3ccccc3oc2C(=O)Nc4ccc(cc4)OC(F)(F)F |
| Molar mass | 500.11952 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.15167 |
| Number of basis functions | 578 |
| Zero Point Vibrational Energy | 0.440961 |
| InChI | InChI=1/C25H19F3N2O6/c1-33-17-11-14(12-18(13-17)34-2)23(31)30-21-19-5-3-4-6-20(19)35-22(21)24(32)29-15-7-9-16(10-8-15)36-25(26,27)28/h3-13H,1-2H3,(H,29,32)(H,30,31)/f/h29-30H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1813.759109 |
| Input SMILES | COc1cc(OC)cc(c1)C(=O)Nc1c(oc2c1cccc2)C(=O)Nc1ccc(cc1)OC(F)(F)F |
| Number of orbitals | 578 |
| Number of virtual orbitals | 449 |
| Standard InChI | InChI=1S/C25H19F3N2O6/c1-33-17-11-14(12-18(13-17)34-2)23(31)30-21-19-5-3-4-6-20(19)35-22(21)24(32)29-15-7-9-16(10-8-15)36-25(26,27)28/h3-13H,1-2H3,(H,29,32)(H,30,31) |
| Total Energy | -1813.729822 |
| Entropy | 3.258964D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1813.728878 |
| Standard InChI Key | InChIKey=NDVJKTNOTKKJLF-UHFFFAOYSA-N |
| Final Isomeric SMILES | COc1cc(OC)cc(c1)C(=O)Nc2c(oc3ccccc23)C(=O)Nc4ccc(OC(F)(F)F)cc4 |
| SMILES | COc1cc(OC)cc(c1)C(=O)Nc1c(oc2c1cccc2)C(=O)Nc1ccc(cc1)OC(F)(F)F |
| Gibbs energy | -1813.826044 |
| Thermal correction to Energy | 0.470247 |
| Thermal correction to Enthalpy | 0.471191 |
| Thermal correction to Gibbs energy | 0.374026 |
