******************************************************************************* ** Cite this program as: MOPAC2016, Version: 22.234L, James J. P. Stewart, ** ** web-site: HTTP://OpenMOPAC.net. ** ******************************************************************************* ** ** ** MOPAC2016 ** ** ** ******************************************************************************* PM7 CALCULATION RESULTS ******************************************************************************* * CALCULATION DONE: Tue May 12 09:34:31 2026 * * PM7 - The PM7 Hamiltonian to be used * EPS=78.4 - USE ANDREAS KLAMT'S COSMO IMPLICIT SOLVATION MODEL * 1SCF - DO 1 SCF AND THEN STOP * T= - A TIME OF 172800.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 7200.0 SECONDS REQUESTED ******************************************************************************* PM7 1SCF EPS=78.4 Formic acid monomer - COSMO solvention model calculation ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 C -3.18397998 * 0.32733699 * 2.00031164 * 2 O -2.04982492 * 0.71966012 * 1.98968508 * 3 H -3.98554887 * 0.52617349 * 2.70838932 * 4 O -3.65649743 * -0.49455400 * 1.03576131 * 5 H -2.99983848 * -0.73714637 * 0.33858240 * CARTESIAN COORDINATES NO. ATOM X Y Z 1 C -3.1840 0.3273 2.0003 2 O -2.0498 0.7197 1.9897 3 H -3.9855 0.5262 2.7084 4 O -3.6565 -0.4946 1.0358 5 H -2.9998 -0.7371 0.3386 General Reference for PM7: "Optimization of Parameters for Semiempirical Methods VI: More Modifications to the NDDO Approximations and Re-optimization of Parameters", J. J. P. Stewart, J. Mol. Mod., 1:32, 19 (2013) https://link.springer.com/article/10.1007/s00894-012-1667-x Empirical Formula: C H2 O2 = 5 atoms MOLECULAR POINT GROUP : Cs RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 9 ------------------------------------------------------------------------------- PM7 1SCF EPS=78.4 Formic acid monomer - COSMO solvention model calculation 1SCF WAS SPECIFIED, SO BFGS WAS NOT USED SCF FIELD WAS ACHIEVED PM7 CALCULATION MOPAC2016 (Version: 22.234L) Tue May 12 09:34:31 2026 FINAL HEAT OF FORMATION = -98.16417 KCAL/MOL = -410.71890 KJ/MOL VAN DER WAALS AREA = 71.83 SQUARE ANGSTROMS DIELECTRIC ENERGY = -0.44122 EV COSMO AREA = 71.83 SQUARE ANGSTROMS COSMO VOLUME = 52.77 CUBIC ANGSTROMS IONIZATION POTENTIAL = 11.828483 EV HOMO LUMO ENERGIES (EV) = -11.828 0.654 NO. OF FILLED LEVELS = 9 MOLECULAR WEIGHT = 46.0256 POINT GROUP: Cs MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 5 H 3 2.86070 O 4 O 2 2.09007 H 5 O 2 0.00007 SCF CALCULATIONS = 2 WALL-CLOCK TIME = 0.027 SECONDS COMPUTATION TIME = 0.007 SECONDS ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 C -3.18397998 * 0.32733699 * 2.00031164 * 2 O -2.04982492 * 0.71966012 * 1.98968508 * 3 H -3.98554887 * 0.52617349 * 2.70838932 * 4 O -3.65649743 * -0.49455400 * 1.03576131 * 5 H -2.99983848 * -0.73714637 * 0.33858240 * CARTESIAN COORDINATES 1 C -3.183979984 0.327336994 2.000311638 2 O -2.049824916 0.719660125 1.989685079 3 H -3.985548873 0.526173487 2.708389320 4 O -3.656497428 -0.494553996 1.035761306 5 H -2.999838484 -0.737146372 0.338582397 Empirical Formula: C H2 O2 = 5 atoms MOLECULAR POINT GROUP : Cs EIGENVALUES -31.79463 -30.10369 -23.26497 -17.71695 -17.12385 -15.67812 -13.94684 -12.61993 -11.82848 0.65396 2.24857 3.94405 4.96688 5.60003 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop 1 C 0.625896 3.3741 1.15632 2.21778 2 O -0.613317 6.6133 1.86899 4.74432 3 H 0.192792 0.8072 0.80721 4 O -0.599129 6.5991 1.83275 4.76638 5 H 0.393759 0.6062 0.60624 DIPOLE X Y Z TOTAL POINT-CHG. -2.375 -0.620 0.320 2.476 HYBRID 0.464 -0.153 -0.464 0.673 SUM -1.912 -0.772 -0.144 2.067 ATOMIC ORBITAL ELECTRON POPULATIONS Atom s px py pz 1 C 1.15632 0.82451 0.63923 0.75405 2 O 1.86899 1.35914 1.60488 1.78030 3 H 0.80721 4 O 1.83275 1.58311 1.68266 1.50061 5 H 0.60624 ********************** * * * JOB ENDED NORMALLY * * * ********************** TOTAL JOB TIME: 0.05 SECONDS == MOPAC DONE ==