| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2c(cc1CNC(=O)[C@H]3CN(CC34CC[NH2+]CC4)C(=O)c5ccc(cc5F)C(F)(F)F)OCO2 |
| Molar mass | 508.18594 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.31739 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.536096 |
| InChI | InChI=1/C25H26F4N3O4/c26-19-10-16(25(27,28)29)2-3-17(19)23(34)32-12-18(24(13-32)5-7-30-8-6-24)22(33)31-11-15-1-4-20-21(9-15)36-14-35-20/h1-4,9-10,18H,5-8,11-14,30H2,(H,31,33)/t18-/m1/s1/f/h31H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1821.688189 |
| Input SMILES | O=C([C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccc(cc1F)C(F)(F)F)NCc1ccc2c(c1)OCO2 |
| Number of orbitals | 592 |
| Number of virtual orbitals | 460 |
| Standard InChI | InChI=1S/C25H26F4N3O4/c26-19-10-16(25(27,28)29)2-3-17(19)23(34)32-12-18(24(13-32)5-7-30-8-6-24)22(33)31-11-15-1-4-20-21(9-15)36-14-35-20/h1-4,9-10,18H,5-8,11-14,30H2,(H,31,33)/t18-/m1/s1 |
| Total Energy | -1821.658722 |
| Entropy | 3.293946D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1821.657777 |
| Standard InChI Key | InChIKey=UFEAUMKPMBTJDE-GOSISDBHSA-N |
| Final Isomeric SMILES | Fc1cc(ccc1C(=O)N2C[C@H](C(=O)NCc3ccc4OCOc4c3)C5(CC[NH2]CC5)C2)C(F)(F)F |
| SMILES | O=C([C@H]1CN(CC21CC[NH2]CC2)C(=O)c1ccc(cc1F)C(F)(F)F)NCc1ccc2c(c1)OCO2 |
| Gibbs energy | -1821.755986 |
| Thermal correction to Energy | 0.565563 |
| Thermal correction to Enthalpy | 0.566507 |
| Thermal correction to Gibbs energy | 0.468298 |
