| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOCCCN(CC(=O)N(Cc1ccc(cc1)F)Cc2ccc(s2)C)C(=O)CCc3ccccc3 |
| Molar mass | 510.23524 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.06489 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.637626 |
| InChI | InChI=1/C29H35FN2O3S/c1-3-35-19-7-18-31(28(33)17-13-24-8-5-4-6-9-24)22-29(34)32(21-27-16-10-23(2)36-27)20-25-11-14-26(30)15-12-25/h4-6,8-12,14-16H,3,7,13,17-22H2,1-2H3 |
| Number of occupied orbitals | 136 |
| Energy at 0K | -1948.372027 |
| Input SMILES | CCOCCCN(C(=O)CCc1ccccc1)CC(=O)N(Cc1ccc(s1)C)Cc1ccc(cc1)F |
| Number of orbitals | 614 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C29H35FN2O3S/c1-3-35-19-7-18-31(28(33)17-13-24-8-5-4-6-9-24)22-29(34)32(21-27-16-10-23(2)36-27)20-25-11-14-26(30)15-12-25/h4-6,8-12,14-16H,3,7,13,17-22H2,1-2H3 |
| Total Energy | -1948.337541 |
| Entropy | 3.783901D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1948.336596 |
| Standard InChI Key | InChIKey=FGDKPVQAPPBAAL-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCOCCCN(CC(=O)N(Cc1sc(C)cc1)Cc2ccc(F)cc2)C(=O)CCc3ccccc3 |
| SMILES | CCOCCCN(C(=O)CCc1ccccc1)CC(=O)N(Cc1ccc(s1)C)Cc1ccc(cc1)F |
| Gibbs energy | -1948.449413 |
| Thermal correction to Energy | 0.672113 |
| Thermal correction to Enthalpy | 0.673057 |
| Thermal correction to Gibbs energy | 0.560241 |
