| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1C)NC(=O)N2CCC3=c4cc(ccc4=[NH+][C@H]3[C@H]2c5ccc(cc5)F)Cl |
| Molar mass | 448.15919 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.35436 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.484751 |
| InChI | InChI=1/C26H24ClFN3O/c1-15-4-3-5-22(16(15)2)30-26(32)31-13-12-20-21-14-18(27)8-11-23(21)29-24(20)25(31)17-6-9-19(28)10-7-17/h3-11,14,24-25,29H,12-13H2,1-2H3,(H,30,32)/t24-,25-/m1/s1/f/h30H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1795.00858 |
| Input SMILES | Fc1ccc(cc1)[C@H]1N(CCC2=c3c(=[NH+][C@@H]12)ccc(c3)Cl)C(=O)Nc1cccc(c1C)C |
| Number of orbitals | 532 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C26H24ClFN3O/c1-15-4-3-5-22(16(15)2)30-26(32)31-13-12-20-21-14-18(27)8-11-23(21)29-24(20)25(31)17-6-9-19(28)10-7-17/h3-11,14,24-25,29H,12-13H2,1-2H3,(H,30,32)/t24-,25-/m1/s1 |
| Total Energy | -1794.982728 |
| Entropy | 2.886936D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1794.981784 |
| Standard InChI Key | InChIKey=UJNAEXRBZILRKM-JWQCQUIFSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C](NC(=O)N2CCC3=C4C=C(Cl)C=C[C]4N[C@H]3[C@H]2[C]5[CH][CH][C](F)[CH][CH]5)[C]1C |
| SMILES | O=C(N1CCC2=[C]3[C]([NH][C@H]2[C@H]1[C]1[CH][CH][C]([CH][CH]1)F)[CH]=[CH][C](=[CH]3)Cl)N[C]1[CH][CH][CH][C]([C]1C)C |
| Gibbs energy | -1795.067858 |
| Thermal correction to Energy | 0.510603 |
| Thermal correction to Enthalpy | 0.511547 |
| Thermal correction to Gibbs energy | 0.425473 |
