Table 2.

Quantum energies table for all 10 anti-mpro compounds and reference drug X77.

Quantum Energies (Ha)
Compound	Total Energy	Binding Energy	HOMO Energy	LUMO Energy	Band Gap Energy	Dipole Mag	Dielectric Energy	Solvation Energy	Surface Area	Cavity Volume
4896 − 4038	−2291.060	−10.511	−0.208	−0.126	0.082	5.553	−0.054	−0.054	1449.619	3196.112
4903 − 2142	−2020.530	−13.575	−0.190	−0.106	0.084	7.602	−0.083	−0.083	1577.670	3669.172
6392 − 0766	−1872.280	−11.215	−0.209	−0.131	0.078	4.838	−0.052	−0.052	1508.533	3262.979
E859-0698	−2015.570	−10.096	−0.198	−0.087	0.110	1.408	−0.028	−0.028	1332.771	2770.448
C736-0680	−1250.050	−10.096	−0.198	−0.087	0.110	1.408	−0.028	−0.028	1332.771	2770.448
E565-0117	−2131.050	−10.041	−0.184	−0.112	0.072	8.905	−0.082	−0.082	1468.311	3202.080
8012 − 1209	−1953.240	−10.352	−0.207	−0.137	0.070	3.974	−0.042	−0.042	1466.383	3152.826
K306-0164	−1892.900	−10.894	−0.215	−0.128	0.087	5.612	−0.121	−0.121	1445.999	3144.726
D361-0772	−1621.870	−12.611	−0.181	−0.131	0.050	3.335	−0.062	−0.062	1676.061	3504.438
C530-1227	−1898.920	−11.628	−0.227	−0.114	0.113	4.268	−0.055	−0.055	1458.770	3260.545
X77	−1460.140	−13.256	−0.213	−0.077	0.136	2.974	−0.049	−0.049	1593.295	3451.215