******************************************************************************* ** Cite this program as: MOPAC2016, Version: 22.234L, James J. P. Stewart, ** ** web-site: HTTP://OpenMOPAC.net. ** ******************************************************************************* ** ** ** MOPAC2016 ** ** ** ******************************************************************************* PM7 CALCULATION RESULTS ******************************************************************************* * CALCULATION DONE: Mon May 11 14:23:29 2026 * * PM7 - The PM7 Hamiltonian to be used * * * * CHARGE ON SYSTEM = 0 * * * * 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 CHARGE=0 Formic acid monomer - Single-point SCF calculation ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 C -3.18378394 * 0.32708914 * 2.00001808 * 2 O -2.04984400 * 0.72008960 * 1.99018033 * 3 H -3.98473708 * 0.52611751 * 2.70839860 * 4 O -3.65665107 * -0.49441960 * 1.03559155 * 5 H -3.00063888 * -0.73848136 * 0.33828966 * CARTESIAN COORDINATES NO. ATOM X Y Z 1 C -3.1838 0.3271 2.0000 2 O -2.0498 0.7201 1.9902 3 H -3.9847 0.5261 2.7084 4 O -3.6567 -0.4944 1.0356 5 H -3.0006 -0.7385 0.3383 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 CHARGE=0 Formic acid monomer - Single-point SCF calculation 1SCF WAS SPECIFIED, SO BFGS WAS NOT USED SCF FIELD WAS ACHIEVED PM7 CALCULATION MOPAC2016 (Version: 22.234L) Mon May 11 14:23:29 2026 FINAL HEAT OF FORMATION = -89.54484 KCAL/MOL = -374.65563 KJ/MOL COSMO AREA = 71.90 SQUARE ANGSTROMS COSMO VOLUME = 52.77 CUBIC ANGSTROMS IONIZATION POTENTIAL = 11.528632 EV HOMO LUMO ENERGIES (EV) = -11.529 0.606 NO. OF FILLED LEVELS = 9 MOLECULAR WEIGHT = 46.0256 POINT GROUP: Cs MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 5 H 3 2.86096 O 2 O 4 2.08987 O 4 H 3 0.00081 SCF CALCULATIONS = 1 WALL-CLOCK TIME = 0.023 SECONDS COMPUTATION TIME = 0.006 SECONDS ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 C -3.18378394 * 0.32708914 * 2.00001808 * 2 O -2.04984400 * 0.72008960 * 1.99018033 * 3 H -3.98473708 * 0.52611751 * 2.70839860 * 4 O -3.65665107 * -0.49441960 * 1.03559155 * 5 H -3.00063888 * -0.73848136 * 0.33828966 * CARTESIAN COORDINATES 1 C -3.183783941 0.327089138 2.000018081 2 O -2.049843997 0.720089598 1.990180326 3 H -3.984737083 0.526117507 2.708398596 4 O -3.656651065 -0.494419598 1.035591555 5 H -3.000638884 -0.738481355 0.338289658 Empirical Formula: C H2 O2 = 5 atoms MOLECULAR POINT GROUP : Cs EIGENVALUES -31.81429 -30.21212 -23.40956 -17.78350 -17.10857 -15.58794 -13.89751 -12.42173 -11.52863 0.60605 2.09306 3.84507 4.64689 5.33077 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop 1 C 0.541643 3.4584 1.14810 2.31026 2 O -0.489153 6.4892 1.87586 4.61329 3 H 0.156392 0.8436 0.84361 4 O -0.565685 6.5657 1.83528 4.73041 5 H 0.356802 0.6432 0.64320 DIPOLE X Y Z TOTAL POINT-CHG. -1.667 -0.368 0.328 1.738 HYBRID 0.372 -0.147 -0.409 0.573 SUM -1.295 -0.515 -0.082 1.396 ATOMIC ORBITAL ELECTRON POPULATIONS Atom s px py pz 1 C 1.14810 0.84669 0.68580 0.77777 2 O 1.87586 1.31135 1.55321 1.74873 3 H 0.84361 4 O 1.83528 1.56146 1.68313 1.48582 5 H 0.64320 ********************** * * * JOB ENDED NORMALLY * * * ********************** TOTAL JOB TIME: 0.05 SECONDS == MOPAC DONE ==