| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCOc1ccc(cc1NC(=O)CN2C(=O)[C@](NC2=O)(C)c3cccc4c3cccc4)C(F)(F)F |
| Molar mass | 499.17189 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.47575 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.504004 |
| InChI | InChI=1/C26H26F3N3O4/c1-3-13-36-21-12-11-17(26(27,28)29)14-20(21)30-22(33)15-32-23(34)25(2,31-24(32)35)19-10-6-8-16-7-4-5-9-18(16)19/h4-12,14,16,18H,3,13,15H2,1-2H3,(H,30,33)(H,31,35)/t16-,18-,25+/m1/s1/f/h30-31H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1759.263944 |
| Input SMILES | CCCOc1ccc(cc1NC(=O)CN1C(=O)N[C@@](C1=O)(C)c1cccc2c1cccc2)C(F)(F)F |
| Number of orbitals | 588 |
| Number of virtual orbitals | 458 |
| Standard InChI | InChI=1S/C26H26F3N3O4/c1-3-13-36-21-12-11-17(26(27,28)29)14-20(21)30-22(33)15-32-23(34)25(2,31-24(32)35)19-10-6-8-16-7-4-5-9-18(16)19/h4-12,14,16,18H,3,13,15H2,1-2H3,(H,30,33)(H,31,35)/t16-,18-,25+/m1/s1 |
| Total Energy | -1759.233388 |
| Entropy | 3.369210D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1759.232443 |
| Standard InChI Key | InChIKey=GLDYYQRRHNMDFQ-UAYVVIHISA-N |
| Final Isomeric SMILES | CCCOc1ccc(cc1NC(=O)CN2C(=O)N[C@](C)(C2=O)C3=CC=C[C@H]4C=CC=C[C@@H]34)C(F)(F)F |
| SMILES | CCCOc1ccc(cc1NC(=O)CN1C(=O)N[C@@](C1=O)(C)C1=CC=C[C@@H]2[C@H]1C=CC=C2)C(F)(F)F |
| Gibbs energy | -1759.332896 |
| Thermal correction to Energy | 0.53456 |
| Thermal correction to Enthalpy | 0.535504 |
| Thermal correction to Gibbs energy | 0.435052 |
