| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(c(c1)C)NC(=O)CNC(=O)NCC23CC4CC(C2)CC(C4)C3)C |
| Molar mass | 383.25728 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.46135 |
| Number of basis functions | 486 |
| Zero Point Vibrational Energy | 0.57493 |
| InChI | InChI=1/C23H33N3O2/c1-14-4-15(2)21(16(3)5-14)26-20(27)12-24-22(28)25-13-23-9-17-6-18(10-23)8-19(7-17)11-23/h4-5,17-19H,6-13H2,1-3H3,(H,26,27)(H2,24,25,28)/t17-,18+,19-,23-/f/h24-26H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1202.776751 |
| Input SMILES | O=C(NCC12CC3CC(C2)CC(C1)C3)NCC(=O)Nc1c(C)cc(cc1C)C |
| Number of orbitals | 486 |
| Number of virtual orbitals | 382 |
| Standard InChI | InChI=1S/C23H33N3O2/c1-14-4-15(2)21(16(3)5-14)26-20(27)12-24-22(28)25-13-23-9-17-6-18(10-23)8-19(7-17)11-23/h4-5,17-19H,6-13H2,1-3H3,(H,26,27)(H2,24,25,28)/t17-,18+,19-,23- |
| Total Energy | -1202.751065 |
| Entropy | 2.967533D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1202.75012 |
| Standard InChI Key | InChIKey=BABYLTLIDQNYJN-CDIPDJBESA-N |
| Final Isomeric SMILES | C[C]1[CH][C](C)[C](NC(=O)CNC(=O)NCC23CC4CC(CC(C4)C2)C3)[C](C)[CH]1 |
| SMILES | O=C(NC[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)NCC(=O)N[C]1[C]([CH][C]([CH][C]1C)C)C |
| Gibbs energy | -1202.838597 |
| Thermal correction to Energy | 0.600616 |
| Thermal correction to Enthalpy | 0.60156 |
| Thermal correction to Gibbs energy | 0.513083 |
