| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccccc1N2CCN(CC2)C(=O)c3cnn4c3N[C@H](C[C@@H]4C(F)(F)F)c5ccc(cc5)Br |
| Molar mass | 563.11437 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.14107 |
| Number of basis functions | 605 |
| Zero Point Vibrational Energy | 0.519646 |
| InChI | InChI=1/C25H25BrF3N5O2/c1-36-21-5-3-2-4-20(21)32-10-12-33(13-11-32)24(35)18-15-30-34-22(25(27,28)29)14-19(31-23(18)34)16-6-8-17(26)9-7-16/h2-9,15,19,22,31H,10-14H2,1H3/t19-,22-/m1/s1 |
| Number of occupied orbitals | 144 |
| Energy at 0K | -4250.913594 |
| Input SMILES | COc1ccccc1N1CCN(CC1)C(=O)c1cnn2c1N[C@H](C[C@@H]2C(F)(F)F)c1ccc(cc1)Br |
| Number of orbitals | 605 |
| Number of virtual orbitals | 461 |
| Standard InChI | InChI=1S/C25H25BrF3N5O2/c1-36-21-5-3-2-4-20(21)32-10-12-33(13-11-32)24(35)18-15-30-34-22(25(27,28)29)14-19(31-23(18)34)16-6-8-17(26)9-7-16/h2-9,15,19,22,31H,10-14H2,1H3/t19-,22-/m1/s1 |
| Total Energy | -4250.884451 |
| Entropy | 3.221399D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4250.883507 |
| Standard InChI Key | InChIKey=XXXIGRQWAXPPSH-DENIHFKCSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1N2CCN(CC2)C(=O)[C]3C=NN4[C]3N[C@H](C[C@@H]4C(F)(F)F)[C]5[CH][CH][C](Br)[CH][CH]5 |
| SMILES | CO[C]1[CH][CH][CH][CH][C]1[N@@]1CCN(CC1)C(=O)[C]1[CH]=NN2[C]1N[C@H](C[C@@H]2C(F)(F)F)[C]1[CH][CH][C]([CH][CH]1)Br |
| Gibbs energy | -4250.979553 |
| Thermal correction to Energy | 0.548789 |
| Thermal correction to Enthalpy | 0.549733 |
| Thermal correction to Gibbs energy | 0.453687 |
