| 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)c3cccc(c3)C(F)(F)F)Cc4ccc(cc4)F |
| Molar mass | 528.1944 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.08256 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.577139 |
| InChI | InChI=1/C25H30F4N3O3S/c1-3-17(2)22-23(33)32(16-18-7-9-20(26)10-8-18)24(30-22)11-13-31(14-12-24)36(34,35)21-6-4-5-19(15-21)25(27,28)29/h4-10,15,17,22H,3,11-14,16,30H2,1-2H3/t17-,22+/m1/s1 |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2146.554869 |
| Input SMILES | CC[C@H]([C@@H]1[NH2+]C2(N(C1=O)Cc1ccc(cc1)F)CCN(CC2)S(=O)(=O)c1cccc(c1)C(F)(F)F)C |
| Number of orbitals | 604 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C25H30F4N3O3S/c1-3-17(2)22-23(33)32(16-18-7-9-20(26)10-8-18)24(30-22)11-13-31(14-12-24)36(34,35)21-6-4-5-19(15-21)25(27,28)29/h4-10,15,17,22H,3,11-14,16,30H2,1-2H3/t17-,22+/m1/s1 |
| Total Energy | -2146.523425 |
| Entropy | 3.406708D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2146.522481 |
| Standard InChI Key | InChIKey=ZDCQWRFMAKZDSM-VGSWGCGISA-N |
| Final Isomeric SMILES | CC[C@@H](C)[C@@H]1[NH2]C2(CCN(CC2)[S]([O])(=O)[C]3[CH][CH][CH][C]([CH]3)C(F)(F)F)N(C[C]4[CH][CH][C](F)[CH][CH]4)C1=O |
| SMILES | CC[C@H]([C@@H]1[NH2][C@]2(N(C1=O)C[C]1[CH][CH][C]([CH][CH]1)F)CCN(CC2)[S@]([O])(=O)[C]1[CH][CH][CH][C]([CH]1)C(F)(F)F)C |
| Gibbs energy | -2146.624052 |
| Thermal correction to Energy | 0.608583 |
| Thermal correction to Enthalpy | 0.609527 |
| Thermal correction to Gibbs energy | 0.507956 |
