| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCc1nnc2n1c3ccccc3nc2NCC(=O)NCc4ccccc4C(F)(F)F |
| Molar mass | 442.17289 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.71276 |
| Number of basis functions | 522 |
| Zero Point Vibrational Energy | 0.446294 |
| InChI | InChI=1/C22H21F3N6O/c1-2-7-18-29-30-21-20(28-16-10-5-6-11-17(16)31(18)21)27-13-19(32)26-12-14-8-3-4-9-15(14)22(23,24)25/h3-6,8-11H,2,7,12-13H2,1H3,(H,26,32)(H,27,28)/f/h26-27H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1544.805498 |
| Input SMILES | CCCc1nnc2n1c1ccccc1nc2NCC(=O)NCc1ccccc1C(F)(F)F |
| Number of orbitals | 522 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C22H21F3N6O/c1-2-7-18-29-30-21-20(28-16-10-5-6-11-17(16)31(18)21)27-13-19(32)26-12-14-8-3-4-9-15(14)22(23,24)25/h3-6,8-11H,2,7,12-13H2,1H3,(H,26,32)(H,27,28) |
| Total Energy | -1544.779333 |
| Entropy | 2.972598D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1544.778389 |
| Standard InChI Key | InChIKey=ZRYUYFYTXIMXPQ-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCC[C]1[N][N][C]2[C]([N][C]3[CH][CH][CH][CH][C]3N12)NCC(=O)NC[C]4[CH][CH][CH][CH][C]4C(F)(F)F |
| SMILES | CCC[C]1[N][N][C]2[N@@]1[C]1[CH][CH][CH][CH][C]1[N][C]2NCC(=O)NC[C]1[CH][CH][CH][CH][C]1C(F)(F)F |
| Gibbs energy | -1544.867017 |
| Thermal correction to Energy | 0.472458 |
| Thermal correction to Enthalpy | 0.473402 |
| Thermal correction to Gibbs energy | 0.384774 |
