| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@@H](c2ccccn2)NC(=O)c3ccc(cc3)n4c(cc(n4)c5ccc(c(c5)Cl)Cl)N |
| Molar mass | 513.11232 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.6061 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.469328 |
| InChI | InChI=1/C28H21Cl2N5O/c29-22-14-11-20(16-23(22)30)25-17-26(31)35(34-25)21-12-9-19(10-13-21)28(36)33-27(18-6-2-1-3-7-18)24-8-4-5-15-32-24/h1-17,27H,31H2,(H,33,36)/t27-/m0/s1/f/h33H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -2338.151678 |
| Input SMILES | O=C(c1ccc(cc1)n1nc(cc1N)c1ccc(c(c1)Cl)Cl)N[C@H](c1ccccn1)c1ccccc1 |
| Number of orbitals | 590 |
| Number of virtual orbitals | 457 |
| Standard InChI | InChI=1S/C28H21Cl2N5O/c29-22-14-11-20(16-23(22)30)25-17-26(31)35(34-25)21-12-9-19(10-13-21)28(36)33-27(18-6-2-1-3-7-18)24-8-4-5-15-32-24/h1-17,27H,31H2,(H,33,36)/t27-/m0/s1 |
| Total Energy | -2338.123135 |
| Entropy | 3.231628D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2338.122191 |
| Standard InChI Key | InChIKey=PYHAYEASXXFYIL-MHZLTWQESA-N |
| Final Isomeric SMILES | N[C]1[CH][C]([N]N1[C]2[CH][CH][C]([CH][CH]2)C(=O)N[C@@H]([C]3[CH][CH][CH][CH][CH]3)[C]4[CH][CH][CH][CH][N]4)[C]5[CH][CH][C](Cl)[C](Cl)[CH]5 |
| SMILES | N[C]1[CH][C]([N][N@@]1[C]1[CH][CH][C]([CH][CH]1)C(=O)N[C@H]([C]1[CH][CH][CH][CH][N]1)[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][C]([C]([CH]1)Cl)Cl |
| Gibbs energy | -2338.218542 |
| Thermal correction to Energy | 0.497871 |
| Thermal correction to Enthalpy | 0.498815 |
| Thermal correction to Gibbs energy | 0.402464 |
