| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1Cl)NC(=O)COC(=O)CNC(=O)C23CC4CC(C2)CC(C4)C3)n5cncn5 |
| Molar mass | 471.16733 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.68447 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.518289 |
| InChI | InChI=1/C23H26ClN5O4/c24-17-1-2-19(29-13-25-12-27-29)18(6-17)28-20(30)11-33-21(31)10-26-22(32)23-7-14-3-15(8-23)5-16(4-14)9-23/h1-2,6,12-16H,3-5,7-11H2,(H,26,32)(H,28,30)/t14-,15+,16-,23-/f/h26,28H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1916.833248 |
| Input SMILES | O=C(Nc1cc(Cl)ccc1n1cncn1)COC(=O)CNC(=O)C12CC3CC(C2)CC(C1)C3 |
| Number of orbitals | 551 |
| Number of virtual orbitals | 427 |
| Standard InChI | InChI=1S/C23H26ClN5O4/c24-17-1-2-19(29-13-25-12-27-29)18(6-17)28-20(30)11-33-21(31)10-26-22(32)23-7-14-3-15(8-23)5-16(4-14)9-23/h1-2,6,12-16H,3-5,7-11H2,(H,26,32)(H,28,30)/t14-,15+,16-,23- |
| Total Energy | -1916.806305 |
| Entropy | 3.126077D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1916.805361 |
| Standard InChI Key | InChIKey=BMNZPIRECFSXHB-FSUVMKLBSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][C]([C]([CH]1)NC(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)N5[CH][N][CH][N]5 |
| SMILES | O=C(N[C]1[CH][C]([CH][CH][C]1[N@@]1[CH][N][CH][N]1)Cl)COC(=O)CNC(=O)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3 |
| Gibbs energy | -1916.898565 |
| Thermal correction to Energy | 0.545232 |
| Thermal correction to Enthalpy | 0.546176 |
| Thermal correction to Gibbs energy | 0.452973 |
