| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(o1)C[NH+](Cc2ccco2)Cc3ccc(o3)C(c4cccc(c4)F)(c5cccc(c5)F)O |
| Molar mass | 490.18299 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.40828 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.532835 |
| InChI | InChI=1/C29H26F2NO4/c1-20-10-11-26(35-20)18-32(17-25-9-4-14-34-25)19-27-12-13-28(36-27)29(33,21-5-2-7-23(30)15-21)22-6-3-8-24(31)16-22/h2-16,32-33H,17-19H2,1H3 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1665.277195 |
| Input SMILES | Cc1ccc(o1)C[NH+](Cc1ccc(o1)C(c1cccc(c1)F)(c1cccc(c1)F)O)Cc1ccco1 |
| Number of orbitals | 592 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C29H26F2NO4/c1-20-10-11-26(35-20)18-32(17-25-9-4-14-34-25)19-27-12-13-28(36-27)29(33,21-5-2-7-23(30)15-21)22-6-3-8-24(31)16-22/h2-16,32-33H,17-19H2,1H3 |
| Total Energy | -1665.247575 |
| Entropy | 3.254335D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1665.246631 |
| Standard InChI Key | InChIKey=ZPOMUOWBVJITIZ-UHFFFAOYSA-N |
| Final Isomeric SMILES | Cc1oc(C[NH](Cc2occc2)Cc3oc(cc3)C(O)(c4cccc(F)c4)c5cccc(F)c5)cc1 |
| SMILES | Cc1ccc(o1)C[NH](Cc1ccc(o1)C(c1cccc(c1)F)(c1cccc(c1)F)O)Cc1ccco1 |
| Gibbs energy | -1665.343659 |
| Thermal correction to Energy | 0.562456 |
| Thermal correction to Enthalpy | 0.5634 |
| Thermal correction to Gibbs energy | 0.466372 |
