| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)c2c(cn(n2)c3ccc(cc3)F)C(=O)NCc4ccc(cc4)C(=O)N |
| Molar mass | 428.16485 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.67793 |
| Number of basis functions | 522 |
| Zero Point Vibrational Energy | 0.447638 |
| InChI | InChI=1/C25H21FN4O2/c1-16-2-6-18(7-3-16)23-22(15-30(29-23)21-12-10-20(26)11-13-21)25(32)28-14-17-4-8-19(9-5-17)24(27)31/h2-13,15H,14H2,1H3,(H2,27,31)(H,28,32)/f/h28H,27H2 |
| Number of occupied orbitals | 112 |
| Energy at 0K | -1425.482533 |
| Input SMILES | Cc1ccc(cc1)c1nn(cc1C(=O)NCc1ccc(cc1)C(=O)N)c1ccc(cc1)F |
| Number of orbitals | 522 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C25H21FN4O2/c1-16-2-6-18(7-3-16)23-22(15-30(29-23)21-12-10-20(26)11-13-21)25(32)28-14-17-4-8-19(9-5-17)24(27)31/h2-13,15H,14H2,1H3,(H2,27,31)(H,28,32) |
| Total Energy | -1425.45621 |
| Entropy | 3.059366D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1425.455266 |
| Standard InChI Key | InChIKey=XOSVQABSYNWJLE-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C]2[N]N([CH][C]2C(=O)NC[C]3[CH][CH][C]([CH][CH]3)C(N)=O)[C]4[CH][CH][C](F)[CH][CH]4 |
| SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C]1[N][N@@]([CH][C]1C(=O)NC[C]1[CH][CH][C]([CH][CH]1)C(=O)N)[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -1425.546481 |
| Thermal correction to Energy | 0.47396 |
| Thermal correction to Enthalpy | 0.474904 |
| Thermal correction to Gibbs energy | 0.383689 |
