| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1cccc2c1[nH]cc2[C@H](CC(=O)N(CC[NH+](C)C)Cc3ccccc3)c4ccc(c(c4)Cl)Cl |
| Molar mass | 522.20789 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.50024 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.63173 |
| InChI | InChI=1/C30H34Cl2N3O/c1-4-22-11-8-12-24-26(19-33-30(22)24)25(23-13-14-27(31)28(32)17-23)18-29(36)35(16-15-34(2)3)20-21-9-6-5-7-10-21/h5-14,17,19,25,33-34H,4,15-16,18,20H2,1-3H3/t25-/m1/s1 |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2312.191886 |
| Input SMILES | CCc1cccc2c1[nH]cc2[C@@H](c1ccc(c(c1)Cl)Cl)CC(=O)N(Cc1ccccc1)CC[NH+](C)C |
| Number of orbitals | 616 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C30H34Cl2N3O/c1-4-22-11-8-12-24-26(19-33-30(22)24)25(23-13-14-27(31)28(32)17-23)18-29(36)35(16-15-34(2)3)20-21-9-6-5-7-10-21/h5-14,17,19,25,33-34H,4,15-16,18,20H2,1-3H3/t25-/m1/s1 |
| Total Energy | -2312.159148 |
| Entropy | 3.506356D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2312.158204 |
| Standard InChI Key | InChIKey=BVBZOBPWHAAGDW-RUZDIDTESA-N |
| Final Isomeric SMILES | CCc1cccc2c(c[nH]c12)[C@H](CC(=O)N(CC[NH](C)C)Cc3ccccc3)c4ccc(Cl)c(Cl)c4 |
| SMILES | CCc1cccc2c1[nH]cc2[C@@H](c1ccc(c(c1)Cl)Cl)CC(=O)N(Cc1ccccc1)CC[NH](C)C |
| Gibbs energy | -2312.262746 |
| Thermal correction to Energy | 0.664468 |
| Thermal correction to Enthalpy | 0.665412 |
| Thermal correction to Gibbs energy | 0.560871 |
