| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1OC)[C@H]2CCCN2C(=O)CCC3=c4cc(ccc4=[NH+][C@H]3c5ccc(cc5)F)F |
| Molar mass | 491.21462 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 5.9636 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.56974 |
| InChI | InChI=1/C29H30F2N2O3/c1-35-26-13-7-19(16-27(26)36-2)25-4-3-15-33(25)28(34)14-11-22-23-17-21(31)10-12-24(23)32-29(22)18-5-8-20(30)9-6-18/h5-10,12-13,16-17,24-25,29,32H,3-4,11,14-15H2,1-2H3/t24-,25-,29+/m1/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1646.628535 |
| Input SMILES | COc1cc(ccc1OC)[C@H]1CCCN1C(=O)CCC1=c2cc(F)ccc2=[NH+][C@H]1c1ccc(cc1)F |
| Number of orbitals | 598 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C29H30F2N2O3/c1-35-26-13-7-19(16-27(26)36-2)25-4-3-15-33(25)28(34)14-11-22-23-17-21(31)10-12-24(23)32-29(22)18-5-8-20(30)9-6-18/h5-10,12-13,16-17,24-25,29,32H,3-4,11,14-15H2,1-2H3/t24-,25-,29+/m1/s1 |
| Total Energy | -1646.597979 |
| Entropy | 3.365722D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1646.597035 |
| Standard InChI Key | InChIKey=DMURIEXSANYPEK-MIHVYDCKSA-N |
| Final Isomeric SMILES | COc1ccc(cc1OC)[C@H]2CCCN2C(=O)CCC3=C4C=C(F)C=C[C@H]4N[C@H]3c5ccc(F)cc5 |
| SMILES | COc1cc(ccc1OC)[C@H]1CCCN1C(=O)CCC1=C2C=C(F)C=C[C@H]2N[C@H]1c1ccc(cc1)F |
| Gibbs energy | -1646.697384 |
| Thermal correction to Energy | 0.600296 |
| Thermal correction to Enthalpy | 0.601241 |
| Thermal correction to Gibbs energy | 0.500891 |
