| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c2cc(ccc2[nH]n1)c3cc(cnc3c4ccoc4)OC[C@H](CC5=c6cc(ccc6=[NH+]C5)F)[NH3+] |
| Molar mass | 483.20705 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 4.57991 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.539651 |
| InChI | InChI=1/C28H27FN5O2/c1-16-23-9-17(2-4-27(23)34-33-16)25-11-22(13-32-28(25)18-6-7-35-14-18)36-15-21(30)8-19-12-31-26-5-3-20(29)10-24(19)26/h2-7,9-11,13-14,21,26,31H,8,12,15H2,1,30H3,(H,33,34)/t21-,26+/m0/s1/f/h34H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1595.725535 |
| Input SMILES | Fc1ccc2=[NH+]CC(=c2c1)C[C@@H](COc1cnc(c(c1)c1ccc2c(c1)c(C)n[nH]2)c1cocc1)[NH3+] |
| Number of orbitals | 592 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C28H27FN5O2/c1-16-23-9-17(2-4-27(23)34-33-16)25-11-22(13-32-28(25)18-6-7-35-14-18)36-15-21(30)8-19-12-31-26-5-3-20(29)10-24(19)26/h2-7,9-11,13-14,21,26,31H,8,12,15H2,1,30H3,(H,33,34)/t21-,26+/m0/s1 |
| Total Energy | -1595.696554 |
| Entropy | 3.230656D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1595.69561 |
| Standard InChI Key | InChIKey=XRMDGJOUSIUNNI-HFZDXXHNSA-N |
| Final Isomeric SMILES | Cc1n[nH]c2ccc(cc12)c3cc(OC[C@@H]([NH3])CC4=C5C=C(F)C=C[C@H]5NC4)cnc3c6cocc6 |
| SMILES | [NH3][C@@H](CC1=C2C=C(F)C=C[C@H]2NC1)COc1cnc(c(c1)c1ccc2c(c1)c(C)n[nH]2)c1cocc1 |
| Gibbs energy | -1595.791932 |
| Thermal correction to Energy | 0.568632 |
| Thermal correction to Enthalpy | 0.569576 |
| Thermal correction to Gibbs energy | 0.473254 |
