| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)N2CCN(CC2)c3[nH+]c4c(c(n3)N(C)C)CN(CC4)C(=O)c5c(cccc5F)F |
| Molar mass | 493.25274 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.99493 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.599474 |
| InChI | InChI=1/C27H34F2N6O/c1-18-7-9-19(10-8-18)33-13-15-34(16-14-33)27-30-23-11-12-35(17-20(23)25(31-27)32(2)3)26(36)24-21(28)5-4-6-22(24)29/h4-10,25,27,30-31H,11-17H2,1-3H3/t25-,27-/m1/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1640.16073 |
| Input SMILES | Cc1ccc(cc1)N1CCN(CC1)c1[nH+]c2CCN(Cc2c(n1)N(C)C)C(=O)c1c(F)cccc1F |
| Number of orbitals | 602 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C27H34F2N6O/c1-18-7-9-19(10-8-18)33-13-15-34(16-14-33)27-30-23-11-12-35(17-20(23)25(31-27)32(2)3)26(36)24-21(28)5-4-6-22(24)29/h4-10,25,27,30-31H,11-17H2,1-3H3/t25-,27-/m1/s1 |
| Total Energy | -1640.129999 |
| Entropy | 3.351870D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1640.129055 |
| Standard InChI Key | InChIKey=XZCQQLSOKHZIGA-XNMGPUDCSA-N |
| Final Isomeric SMILES | CN(C)[C@H]1N[C@@H](NC2=C1CN(CC2)C(=O)c3c(F)cccc3F)N4CCN(CC4)c5ccc(C)cc5 |
| SMILES | Cc1ccc(cc1)N1CCN(CC1)[C@@H]1NC2=C([C@H](N1)N(C)C)CN(CC2)C(=O)c1c(F)cccc1F |
| Gibbs energy | -1640.228991 |
| Thermal correction to Energy | 0.630204 |
| Thermal correction to Enthalpy | 0.631149 |
| Thermal correction to Gibbs energy | 0.531213 |
