| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1c(cc(cc1F)NC(=O)N2CCC(=CC2)c3c[nH]c4c3cccn4)F |
| Molar mass | 384.13978 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.87249 |
| Number of basis functions | 456 |
| Zero Point Vibrational Energy | 0.385969 |
| InChI | InChI=1/C20H18F2N4O2/c1-28-18-16(21)9-13(10-17(18)22)25-20(27)26-7-4-12(5-8-26)15-11-24-19-14(15)3-2-6-23-19/h2-4,6,9-11H,5,7-8H2,1H3,(H,23,24)(H,25,27)/f/h24-25H |
| Number of occupied orbitals | 100 |
| Energy at 0K | -1333.84347 |
| Input SMILES | COc1c(F)cc(cc1F)NC(=O)N1CCC(=CC1)c1c[nH]c2c1cccn2 |
| Number of orbitals | 456 |
| Number of virtual orbitals | 356 |
| Standard InChI | InChI=1S/C20H18F2N4O2/c1-28-18-16(21)9-13(10-17(18)22)25-20(27)26-7-4-12(5-8-26)15-11-24-19-14(15)3-2-6-23-19/h2-4,6,9-11H,5,7-8H2,1H3,(H,23,24)(H,25,27) |
| Total Energy | -1333.82072 |
| Entropy | 2.698172D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1333.819776 |
| Standard InChI Key | InChIKey=APPBZNKIDGTPHW-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[C](F)[CH][C]([CH][C]1F)NC(=O)N2CCC(=CC2)C3=CN[C]4[N][CH][CH][CH][C]34 |
| SMILES | CO[C]1[C]([CH][C]([CH][C]1F)NC(=O)N1CCC(=CC1)[C]1=CN[C]2[C]1[CH][CH][CH][N]2)F |
| Gibbs energy | -1333.900222 |
| Thermal correction to Energy | 0.408719 |
| Thermal correction to Enthalpy | 0.409663 |
| Thermal correction to Gibbs energy | 0.329217 |
