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Table 5 Quantum global reactivity descriptors of the TMP molecule

From: Experimental and theoretical study for removal of trimethoprim from wastewater using organically modified silica with pyrazole-3-carbaldehyde bridged to copper ions

  Gas phase Aqueous solution
Etotal (hartree) − 989.054 − 989.071
Volume (bohr3/mol) 2174.001 2561.223
Dipole moment μ* (Debye) 4.05 4.97
EHUMO (eV) − 5.883 − 6.154
ELUMO (eV) − 0.637 − 0.897
EHOMO− 1 (eV) − 6.346 − 6.522
EHOMO− 2 (eV) − 6.590 − 6.803
Energy gap ΔE (eV) 5.245 5.258
Hardness (η) (eV) 2.623 2.629
Hyper-hardness (γ) 4.782 4.890
Softness S (eV−1) 0.381 0.380
Chemical potential (\(\pi\)) (eV) − 3.260 − 3.525
Electrophilicity (ω) (eV) 2.026 2.364
Maximum charge transfer (ΔN) 1.243 1.341