| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(c(c1Cl)C)S(=O)(=O)NCCC2=c3cc(ccc3=[NH+][C@H]2C)OC(F)(F)F)OC |
| Molar mass | 491.10192 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.46157 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.457034 |
| InChI | InChI=1/C21H23ClF3N2O4S/c1-11-9-18(30-4)20(12(2)19(11)22)32(28,29)26-8-7-15-13(3)27-17-6-5-14(10-16(15)17)31-21(23,24)25/h5-6,9-10,13,27H,7-8H2,1-4H3,(H,26,28,29)/t13-/m0/s1/f/h26H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2371.535764 |
| Input SMILES | COc1cc(C)c(c(c1S(=O)(=O)NCCC1=c2cc(ccc2=[NH+][C@H]1C)OC(F)(F)F)C)Cl |
| Number of orbitals | 534 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C21H23ClF3N2O4S/c1-11-9-18(30-4)20(12(2)19(11)22)32(28,29)26-8-7-15-13(3)27-17-6-5-14(10-16(15)17)31-21(23,24)25/h5-6,9-10,13,27H,7-8H2,1-4H3,(H,26,28,29)/t13-/m0/s1 |
| Total Energy | -2371.50629 |
| Entropy | 3.188395D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2371.505345 |
| Standard InChI Key | InChIKey=UOGQVILUXFTNNC-ZDUSSCGKSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C](C)[C](Cl)[C](C)[C]1[S]([O])(=O)NCCC2=C3C=C(OC(F)(F)F)C=C[C]3N[C@H]2C |
| SMILES | CO[C]1[CH][C]([C]([C]([C]1[S@@]([O])(=O)NCCC1=[C]2[CH]=[C]([CH]=[CH][C]2[NH][C@H]1C)OC(F)(F)F)C)Cl)C |
| Gibbs energy | -2371.600407 |
| Thermal correction to Energy | 0.486509 |
| Thermal correction to Enthalpy | 0.487453 |
| Thermal correction to Gibbs energy | 0.392391 |
