| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)NC(=O)[C@H]2CC(=O)N(C2)C3CCC(CC3)C)NC(=O)C |
| Molar mass | 371.22089 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.10706 |
| Number of basis functions | 463 |
| Zero Point Vibrational Energy | 0.516554 |
| InChI | InChI=1/C21H29N3O3/c1-13-4-7-17(8-5-13)24-12-16(11-20(24)26)21(27)23-19-10-14(2)6-9-18(19)22-15(3)25/h6,9-10,13,16-17H,4-5,7-8,11-12H2,1-3H3,(H,22,25)(H,23,27)/t13-,16-,17-/m0/s1/f/h22-23H |
| Number of occupied orbitals | 100 |
| Energy at 0K | -1199.629413 |
| Input SMILES | CC1CCC(CC1)N1C[C@H](CC1=O)C(=O)Nc1cc(C)ccc1NC(=O)C |
| Number of orbitals | 463 |
| Number of virtual orbitals | 363 |
| Standard InChI | InChI=1S/C21H29N3O3/c1-13-4-7-17(8-5-13)24-12-16(11-20(24)26)21(27)23-19-10-14(2)6-9-18(19)22-15(3)25/h6,9-10,13,16-17H,4-5,7-8,11-12H2,1-3H3,(H,22,25)(H,23,27)/t13-,16-,17-/m0/s1 |
| Total Energy | -1199.603892 |
| Entropy | 2.946571D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1199.602948 |
| Standard InChI Key | InChIKey=WCLJVONYSIOLDN-JQFCIGGWSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](NC(C)=O)[C]([CH]1)NC(=O)[C@@H]2CN([C@@H]3CC[C@@H](C)CC3)C(=O)C2 |
| SMILES | C[C@@H]1CC[C@H](CC1)N1C[C@H](CC1=O)C(=O)N[C]1[CH][C]([CH][CH][C]1NC(=O)C)C |
| Gibbs energy | -1199.6908 |
| Thermal correction to Energy | 0.542074 |
| Thermal correction to Enthalpy | 0.543018 |
| Thermal correction to Gibbs energy | 0.455166 |
