| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN1CCCc2c1ccc(c2)[C@@H](CNC(=O)c3cc(ccc3Cl)Cl)[NH+]4CCCC4 |
| Molar mass | 432.16094 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.35412 |
| Number of basis functions | 499 |
| Zero Point Vibrational Energy | 0.518578 |
| InChI | InChI=1/C23H28Cl2N3O/c1-27-10-4-5-16-13-17(6-9-21(16)27)22(28-11-2-3-12-28)15-26-23(29)19-14-18(24)7-8-20(19)25/h6-9,13-14,22,28H,2-5,10-12,15H2,1H3,(H,26,29)/t22-/m1/s1/f/h26H |
| Number of occupied orbitals | 114 |
| Energy at 0K | -2043.756053 |
| Input SMILES | Clc1ccc(c(c1)C(=O)NC[C@@H]([NH+]1CCCC1)c1ccc2c(c1)CCCN2C)Cl |
| Number of orbitals | 499 |
| Number of virtual orbitals | 385 |
| Standard InChI | InChI=1S/C23H28Cl2N3O/c1-27-10-4-5-16-13-17(6-9-21(16)27)22(28-11-2-3-12-28)15-26-23(29)19-14-18(24)7-8-20(19)25/h6-9,13-14,22,28H,2-5,10-12,15H2,1H3,(H,26,29)/t22-/m1/s1 |
| Total Energy | -2043.730501 |
| Entropy | 2.915043D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2043.729556 |
| Standard InChI Key | InChIKey=SAUOIMGYWCLWIF-JOCHJYFZSA-N |
| Final Isomeric SMILES | CN1CCC[C]2[CH][C]([CH][CH][C]12)[C@@H](CNC(=O)[C]3[CH][C](Cl)[CH][CH][C]3Cl)[NH]4CCCC4 |
| SMILES | Cl[C]1[CH][CH][C]([C]([CH]1)C(=O)NC[C@H]([C]1[CH][CH][C]2[C]([CH]1)CCCN2C)[NH]1CCCC1)Cl |
| Gibbs energy | -2043.816468 |
| Thermal correction to Energy | 0.54413 |
| Thermal correction to Enthalpy | 0.545074 |
| Thermal correction to Gibbs energy | 0.458162 |
