| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C)[C@@H]1C(=O)N(C2([NH2+]1)CCN(CC2)S(=O)(=O)c3ccc(cc3)C)Cc4cccc(c4)C(F)(F)F |
| Molar mass | 524.21947 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.08611 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.615126 |
| InChI | InChI=1/C26H33F3N3O3S/c1-4-19(3)23-24(33)32(17-20-6-5-7-21(16-20)26(27,28)29)25(30-23)12-14-31(15-13-25)36(34,35)22-10-8-18(2)9-11-22/h5-11,16,19,23H,4,12-15,17,30H2,1-3H3/t19-,23+/m0/s1 |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2086.712573 |
| Input SMILES | CC[C@@H]([C@H]1[NH2+]C2(N(C1=O)Cc1cccc(c1)C(F)(F)F)CCN(CC2)S(=O)(=O)c1ccc(cc1)C)C |
| Number of orbitals | 610 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C26H33F3N3O3S/c1-4-19(3)23-24(33)32(17-20-6-5-7-21(16-20)26(27,28)29)25(30-23)12-14-31(15-13-25)36(34,35)22-10-8-18(2)9-11-22/h5-11,16,19,23H,4,12-15,17,30H2,1-3H3/t19-,23+/m0/s1 |
| Total Energy | -2086.68023 |
| Entropy | 3.467617D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2086.679286 |
| Standard InChI Key | InChIKey=DJFWKXNBUSDVGP-WMZHIEFXSA-N |
| Final Isomeric SMILES | CC[C@H](C)[C@H]1[NH2]C2(CCN(CC2)[S]([O])(=O)[C]3[CH][CH][C](C)[CH][CH]3)N(C[C]4[CH][CH][CH][C]([CH]4)C(F)(F)F)C1=O |
| SMILES | CC[C@@H]([C@H]1[NH2][C@]2(N(C1=O)C[C]1[CH][CH][CH][C]([CH]1)C(F)(F)F)CCN(CC2)[S@]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)C)C |
| Gibbs energy | -2086.782673 |
| Thermal correction to Energy | 0.647468 |
| Thermal correction to Enthalpy | 0.648413 |
| Thermal correction to Gibbs energy | 0.545025 |
