| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=NC(=O)[C@@H]2C(=C1)OC(=C([C@]23c4ccccc4N(C3=O)Cc5cccc(c5)F)C#N)N |
| Molar mass | 428.12847 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.85779 |
| Number of basis functions | 514 |
| Zero Point Vibrational Energy | 0.397005 |
| InChI | InChI=1/C24H17FN4O3/c1-13-9-19-20(22(30)28-13)24(17(11-26)21(27)32-19)16-7-2-3-8-18(16)29(23(24)31)12-14-5-4-6-15(25)10-14/h2-10,20H,12,27H2,1H3/t20-,24+/m0/s1 |
| Number of occupied orbitals | 111 |
| Energy at 0K | -1460.167804 |
| Input SMILES | N#CC1=C(N)OC2=CC(=NC(=O)[C@H]2[C@]21c1ccccc1N(C2=O)Cc1cccc(c1)F)C |
| Number of orbitals | 514 |
| Number of virtual orbitals | 403 |
| Standard InChI | InChI=1S/C24H17FN4O3/c1-13-9-19-20(22(30)28-13)24(17(11-26)21(27)32-19)16-7-2-3-8-18(16)29(23(24)31)12-14-5-4-6-15(25)10-14/h2-10,20H,12,27H2,1H3/t20-,24+/m0/s1 |
| Total Energy | -1460.143 |
| Entropy | 2.761462D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1460.142055 |
| Standard InChI Key | InChIKey=OSBHFOOSQYWBJK-GBXCKJPGSA-N |
| Final Isomeric SMILES | CC1=NC(=O)[C@@H]2C(=C1)OC(=C(C#N)[C@]23[C]4[CH][CH][CH][CH][C]4N(C[C]5[CH][CH][CH][C](F)[CH]5)C3=O)N |
| SMILES | N#CC1=C(N)OC2=CC(=NC(=O)[C@H]2[C@@]21C(=O)N([C]1[C]2[CH][CH][CH][CH]1)C[C]1[CH][CH][CH][C]([CH]1)F)C |
| Gibbs energy | -1460.224388 |
| Thermal correction to Energy | 0.421809 |
| Thermal correction to Enthalpy | 0.422754 |
| Thermal correction to Gibbs energy | 0.340421 |
