| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1CC(=O)N2C[C@@H](C3(C2)CC[NH2+]CC3)C(=O)NCc4ccc(c(c4)Cl)Cl)Cl |
| Molar mass | 494.11689 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.93508 |
| Number of basis functions | 546 |
| Zero Point Vibrational Energy | 0.520688 |
| InChI | InChI=1/C24H27Cl3N3O2/c25-18-4-1-16(2-5-18)12-22(31)30-14-19(24(15-30)7-9-28-10-8-24)23(32)29-13-17-3-6-20(26)21(27)11-17/h1-6,11,19H,7-10,12-15,28H2,(H,29,32)/t19-/m1/s1/f/h29H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2615.393638 |
| Input SMILES | Clc1ccc(cc1)CC(=O)N1C[C@@H](C2(C1)CC[NH2+]CC2)C(=O)NCc1ccc(c(c1)Cl)Cl |
| Number of orbitals | 546 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C24H27Cl3N3O2/c25-18-4-1-16(2-5-18)12-22(31)30-14-19(24(15-30)7-9-28-10-8-24)23(32)29-13-17-3-6-20(26)21(27)11-17/h1-6,11,19H,7-10,12-15,28H2,(H,29,32)/t19-/m1/s1 |
| Total Energy | -2615.365594 |
| Entropy | 3.225591D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2615.364649 |
| Standard InChI Key | InChIKey=LBKWLERXVCFPIS-LJQANCHMSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)CC(=O)N2C[C@H](C(=O)NC[C]3[CH][CH][C](Cl)[C](Cl)[CH]3)C4(CC[NH2]CC4)C2 |
| SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)CC(=O)N1C[C@@H](C2(C1)CC[NH2]CC2)C(=O)NC[C]1[CH][CH][C]([C]([CH]1)Cl)Cl |
| Gibbs energy | -2615.46082 |
| Thermal correction to Energy | 0.548732 |
| Thermal correction to Enthalpy | 0.549676 |
| Thermal correction to Gibbs energy | 0.453506 |
