| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1c([nH]c(=O)n1CCNc2c(cc(c[nH+]2)C(F)(F)F)Cl)[C@@H](C)S(=O)(=O)c3ccccc3 |
| Molar mass | 503.11315 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.45806 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.468168 |
| InChI | InChI=1/C21H23ClF3N4O3S/c1-3-17-18(13(2)33(31,32)15-7-5-4-6-8-15)28-20(30)29(17)10-9-26-19-16(22)11-14(12-27-19)21(23,24)25/h4-8,11-13,26-27H,3,9-10H2,1-2H3,(H,28,30)/t13-/m1/s1/f/h28H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2405.647435 |
| Input SMILES | CCc1n(CCNc2[nH+]cc(cc2Cl)C(F)(F)F)c(=O)[nH]c1[C@H](S(=O)(=O)c1ccccc1)C |
| Number of orbitals | 549 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C21H23ClF3N4O3S/c1-3-17-18(13(2)33(31,32)15-7-5-4-6-8-15)28-20(30)29(17)10-9-26-19-16(22)11-14(12-27-19)21(23,24)25/h4-8,11-13,26-27H,3,9-10H2,1-2H3,(H,28,30)/t13-/m1/s1 |
| Total Energy | -2405.618237 |
| Entropy | 3.161328D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2405.617293 |
| Standard InChI Key | InChIKey=MKCOPACWMLWQJC-CYBMUJFWSA-N |
| Final Isomeric SMILES | CCC1=C(N[C]([O])N1CCN[C]2NC=C([CH][C]2Cl)C(F)(F)F)[C@@H](C)[S]([O])(=O)[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | CCC1=C([NH][C]([O])N1CC[NH][C]1[NH]C=[C]([CH][C]1Cl)C(F)(F)F)[C@H]([S@@]([O])(=O)[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -2405.711548 |
| Thermal correction to Energy | 0.497365 |
| Thermal correction to Enthalpy | 0.49831 |
| Thermal correction to Gibbs energy | 0.404054 |
