| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1NCC(=O)N(CC(C)C)c2c(n(c(=O)[nH]c2=O)Cc3ccccc3)N)F |
| Molar mass | 453.21762 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.96283 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.538355 |
| InChI | InChI=1/C24H28FN5O3/c1-15(2)13-29(20(31)12-27-19-11-18(25)10-9-16(19)3)21-22(26)30(24(33)28-23(21)32)14-17-7-5-4-6-8-17/h4-11,15,27H,12-14,26H2,1-3H3,(H,28,32,33)/f/h28H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1520.940454 |
| Input SMILES | CC(CN(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C(=O)CNc1cc(F)ccc1C)C |
| Number of orbitals | 551 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C24H28FN5O3/c1-15(2)13-29(20(31)12-27-19-11-18(25)10-9-16(19)3)21-22(26)30(24(33)28-23(21)32)14-17-7-5-4-6-8-17/h4-11,15,27H,12-14,26H2,1-3H3,(H,28,32,33) |
| Total Energy | -1520.91091 |
| Entropy | 3.186148D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1520.909966 |
| Standard InChI Key | InChIKey=HDHMRPAYUQUQHH-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](F)[CH][C]1NCC(=O)N(CC(C)C)[C]2[C](N)N(C[C]3[CH][CH][CH][CH][CH]3)C(=O)NC2=O |
| SMILES | CC(CN([C]1[C](N)N(C(=O)NC1=O)C[C]1[CH][CH][CH][CH][CH]1)C(=O)CN[C]1[CH][C]([CH][CH][C]1C)F)C |
| Gibbs energy | -1521.004961 |
| Thermal correction to Energy | 0.567898 |
| Thermal correction to Enthalpy | 0.568843 |
| Thermal correction to Gibbs energy | 0.473847 |
