Wall clock time and date at job start Mon Jan 13 2020 21:55:19 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 O 2 2 C 1.21929 * 1 3 3 O 1.21922 * 119.99473 * 2 1 4 4 C 1.50695 * 120.00099 * 179.97438 * 2 1 3 5 5 N 1.46500 * 109.47081 * 0.02562 * 4 2 1 6 6 C 1.34819 * 126.59544 * 125.34245 * 5 4 2 7 7 C 1.36619 * 106.83934 * 180.14430 * 6 5 4 8 8 C 1.47492 * 125.77610 * 179.83570 * 7 6 5 9 9 O 1.21598 * 119.99535 * 359.72031 * 8 7 6 10 10 N 1.34776 * 120.00031 * 179.71774 * 8 7 6 11 11 C 1.39596 * 119.99861 * 184.53590 * 10 8 7 12 12 C 1.37857 * 119.65053 * 144.78629 * 11 10 8 13 13 C 1.40280 * 119.56825 * 180.27851 * 12 11 10 14 14 C 1.40776 * 120.97214 * 179.71461 * 13 12 11 15 15 C 1.35718 * 119.99179 * 180.02562 * 14 13 12 16 16 C 1.40467 * 120.85076 * 359.97438 * 15 14 13 17 Xx 1.56996 * 119.72579 * 179.97438 * 16 15 14 18 17 O 1.42008 * 119.99645 * 0.02562 * 17 16 15 19 18 O 1.42001 * 120.00611 * 180.02562 * 17 16 15 20 19 C 1.38450 * 120.55729 * 359.46520 * 16 15 14 21 20 C 1.40176 * 119.49708 * 0.79376 * 20 16 15 22 21 C 1.40766 * 120.98814 * 179.16283 * 21 20 16 23 22 C 1.35854 * 119.91161 * 180.02562 * 22 21 20 24 23 N 1.34409 * 108.45050 * 359.57651 * 7 6 5 25 24 N 1.28758 * 109.52513 * 0.26071 * 24 7 6 26 25 H 1.08992 * 109.47426 * 240.00241 * 4 2 1 27 26 H 1.09005 * 109.47203 * 120.00021 * 4 2 1 28 27 H 1.07999 * 126.58602 * 0.02562 * 6 5 4 29 28 H 0.96996 * 119.99722 * 4.54450 * 10 8 7 30 29 H 1.08007 * 120.22076 * 359.97438 * 12 11 10 31 30 H 1.08000 * 120.00042 * 359.97438 * 14 13 12 32 31 H 1.08006 * 119.57489 * 180.02562 * 15 14 13 33 32 H 0.96695 * 113.99605 * 180.02562 * 18 17 16 34 33 H 0.96696 * 113.99820 * 179.97438 * 19 17 16 35 34 H 1.07997 * 120.24906 * 179.97438 * 20 16 15 36 35 H 1.08002 * 120.04141 * 0.04495 * 22 21 20 37 36 H 1.07995 * 119.56225 * 179.97438 * 23 22 21 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0006 5 7 1.0208 -2.4186 0.0005 6 6 0.9748 -3.4366 -0.8823 7 6 -0.0660 -4.2384 -0.5077 8 6 -0.4918 -5.4741 -1.1912 9 8 0.0994 -5.8546 -2.1834 10 7 -1.5359 -6.1816 -0.7160 11 6 -1.8798 -7.3995 -1.3051 12 6 -2.3621 -8.4248 -0.5199 13 6 -2.7016 -9.6499 -1.1130 14 6 -3.1911 -10.7187 -0.3384 15 6 -3.5130 -11.8956 -0.9328 16 6 -3.3653 -12.0665 -2.3192 17 8 -4.2364 -14.5019 -2.1751 18 8 -3.5977 -13.6188 -4.3801 19 6 -2.8975 -11.0309 -3.1102 20 6 -2.5539 -9.8090 -2.5153 21 6 -2.0586 -8.7411 -3.2872 22 6 -1.7320 -7.5665 -2.6879 23 7 -0.6327 -3.7138 0.5924 24 7 -0.0137 -2.6340 0.9220 25 1 2.5994 -1.3624 0.8905 26 1 2.5995 -1.3632 -0.8894 27 1 1.6329 -3.5880 -1.7250 28 1 -2.0484 -5.8443 0.0353 29 1 -2.4732 -8.2875 0.5456 30 1 -3.3097 -10.6023 0.7287 31 1 -3.8884 -12.7110 -0.3322 32 1 -4.4424 -15.3067 -2.6699 33 1 -3.8563 -14.4963 -4.6935 34 1 -2.7854 -11.1679 -4.1755 35 1 -1.9387 -8.8554 -4.3544 36 1 -1.3521 -6.7511 -3.2854 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 No. of singly occupied orbitals= 1 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300009850706.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 21:55:19 Heat of formation + Delta-G solvation = 56.690549 kcal Electronic energy + Delta-G solvation = -27297.497587 eV Core-core repulsion = 22790.052772 eV Total energy + Delta-G solvation = -4507.444815 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 328.104 amu Computer time = 1.95 seconds Orbital eigenvalues (eV) -43.22623 -42.09072 -40.80201 -39.73978 -37.94243 -35.77611 -35.37292 -34.94470 -33.95970 -33.13745 -32.56872 -32.17556 -31.23329 -30.04615 -29.07395 -25.37028 -24.85958 -23.80288 -23.44433 -23.20899 -21.88605 -20.67292 -19.33963 -19.05341 -18.09432 -17.65358 -17.43873 -17.15750 -16.72013 -16.38741 -16.22593 -15.93837 -15.80561 -15.72291 -15.58044 -15.43603 -15.14674 -15.07406 -14.95575 -14.69248 -14.42125 -13.95966 -13.67223 -13.45057 -13.12058 -13.00624 -12.38240 -12.32091 -11.71674 -11.67229 -11.35051 -11.28805 -11.20338 -11.16926 -10.57115 -10.42332 -10.35553 -10.19706 -9.79781 -9.74451 -9.09334 -6.58149 -2.85287 -1.10522 -0.64260 0.18289 0.47151 0.69608 1.12389 1.38381 1.81682 2.11623 2.65524 2.77220 2.88198 3.10193 3.12573 3.29578 3.43183 3.45197 3.66074 3.73066 3.87438 3.95688 4.04912 4.06394 4.24108 4.26299 4.34862 4.48255 4.53965 4.59921 4.75145 4.77804 4.87422 4.96937 5.11414 5.17232 5.21744 5.38827 5.64444 6.12304 6.41730 6.59850 6.79823 7.00196 7.80228 8.08029 Molecular weight = 328.10amu Principal moments of inertia in cm(-1) A = 0.041427 B = 0.002029 C = 0.001968 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 675.726163 B =13798.252985 C =14225.047965 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.707 6.707 2 C 0.467 3.533 3 O -0.726 6.726 4 C 0.063 3.937 5 N -0.326 5.326 6 C 0.099 3.901 7 C -0.134 4.134 8 C 0.628 3.372 9 O -0.532 6.532 10 N -0.653 5.653 11 C 0.170 3.830 12 C -0.116 4.116 13 C -0.032 4.032 14 C -0.012 4.012 15 C -0.120 4.120 16 C 0.319 3.681 17 O -0.736 6.736 18 O -0.753 6.753 19 C -0.073 4.073 20 C -0.034 4.034 21 C -0.069 4.069 22 C -0.109 4.109 23 N -0.224 5.224 24 N -0.075 5.075 25 H 0.126 0.874 26 H 0.152 0.848 27 H 0.239 0.761 28 H 0.432 0.568 29 H 0.182 0.818 30 H 0.223 0.777 31 H 0.181 0.819 32 H 0.333 0.667 33 H 0.332 0.668 34 H 0.179 0.821 35 H 0.164 0.836 36 H 0.143 0.857 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.096 -22.837 -0.791 23.215 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 O -0.623 6.623 2 C 0.304 3.696 3 O -0.644 6.644 4 C -0.060 4.060 5 N -0.109 5.109 6 C -0.060 4.060 7 C -0.274 4.274 8 C 0.415 3.585 9 O -0.408 6.408 10 N -0.297 5.297 11 C 0.075 3.925 12 C -0.137 4.137 13 C -0.033 4.033 14 C -0.029 4.029 15 C -0.137 4.137 16 C 0.314 3.686 17 O -0.568 6.568 18 O -0.584 6.584 19 C -0.091 4.091 20 C -0.035 4.035 21 C -0.088 4.088 22 C -0.129 4.129 23 N -0.098 5.098 24 N -0.056 5.056 25 H 0.143 0.857 26 H 0.170 0.830 27 H 0.255 0.745 28 H 0.272 0.728 29 H 0.200 0.800 30 H 0.239 0.761 31 H 0.199 0.801 32 H 0.168 0.832 33 H 0.166 0.834 34 H 0.197 0.803 35 H 0.182 0.818 36 H 0.161 0.839 Dipole moment (debyes) X Y Z Total from point charges -4.135 -20.700 0.454 21.113 hybrid contribution -0.095 -2.017 -1.897 2.770 sum -4.230 -22.717 -1.443 23.152 Atomic orbital electron populations 1.90713 1.19289 1.90819 1.61465 1.19026 0.86648 0.87784 0.76185 1.90697 1.74299 1.35459 1.63905 1.23208 0.90496 0.84444 1.07809 1.50228 1.23096 1.17968 1.19629 1.24032 0.99300 0.86644 0.96018 1.21317 1.02362 1.02824 1.00906 1.16558 0.79206 0.80613 0.82167 1.90792 1.55862 1.69159 1.24976 1.43159 1.30821 1.19610 1.36132 1.18049 0.96653 0.85640 0.92134 1.21179 1.01997 0.88856 1.01647 1.18265 0.98043 0.95313 0.91684 1.21514 0.93809 0.85296 1.02297 1.21366 1.03414 1.00507 0.88421 1.28639 1.06498 0.49077 0.84431 1.93447 1.91848 1.35537 1.35968 1.93445 1.91185 1.31680 1.42098 1.21850 0.96398 0.86402 1.04417 1.17668 1.02754 0.89806 0.93251 1.21070 0.96047 0.90140 1.01507 1.21242 0.98777 0.99285 0.93567 1.74520 1.20738 1.03242 1.11289 1.82148 0.98732 1.10920 1.13781 0.85659 0.83033 0.74450 0.72765 0.80028 0.76085 0.80148 0.83216 0.83382 0.80345 0.81834 0.83935 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 O -0.71 -46.99 16.62 19.03 0.32 -46.68 16 2 C 0.47 27.37 8.09 71.23 0.58 27.94 16 3 O -0.73 -47.63 18.00 19.05 0.34 -47.29 16 4 C 0.06 2.49 7.10 85.63 0.61 3.10 16 5 N -0.33 -12.36 3.41 -350.82 -1.20 -13.55 16 6 C 0.10 2.86 11.27 83.86 0.95 3.80 16 7 C -0.13 -3.87 6.99 40.81 0.29 -3.58 16 8 C 0.63 14.40 7.65 86.68 0.66 15.06 16 9 O -0.53 -13.34 14.26 -4.03 -0.06 -13.39 16 10 N -0.65 -10.44 5.30 -306.46 -1.63 -12.06 16 11 C 0.17 2.12 6.28 38.26 0.24 2.36 16 12 C -0.12 -0.70 9.69 22.68 0.22 -0.48 16 13 C -0.03 -0.20 5.74 -21.25 -0.12 -0.32 16 14 C -0.01 -0.03 9.73 22.31 0.22 0.19 16 15 C -0.12 -1.08 9.65 22.23 0.21 -0.87 16 16 C 0.32 5.54 9.78 22.86 0.22 5.76 16 17 O -0.74 -24.68 17.20 -127.47 -2.19 -26.87 16 18 O -0.75 -26.17 17.19 -127.47 -2.19 -28.36 16 19 C -0.07 -0.95 9.49 22.79 0.22 -0.74 16 20 C -0.03 -0.33 5.74 -21.28 -0.12 -0.45 16 21 C -0.07 -0.70 9.74 22.33 0.22 -0.48 16 22 C -0.11 -1.50 8.58 22.16 0.19 -1.31 16 23 N -0.22 -7.72 12.04 -50.00 -0.60 -8.33 16 24 N -0.07 -3.18 12.88 37.02 0.48 -2.70 16 25 H 0.13 4.33 8.14 -2.39 -0.02 4.31 16 26 H 0.15 4.54 8.08 -2.38 -0.02 4.52 16 27 H 0.24 4.62 8.06 -2.91 -0.02 4.60 16 28 H 0.43 5.77 8.51 -92.71 -0.79 4.98 16 29 H 0.18 -0.09 8.06 -2.91 -0.02 -0.12 16 30 H 0.22 -1.53 8.06 -2.91 -0.02 -1.55 16 31 H 0.18 1.60 7.73 -2.91 -0.02 1.58 16 32 H 0.33 9.79 8.90 -74.06 -0.66 9.13 16 33 H 0.33 10.10 8.90 -74.06 -0.66 9.44 16 34 H 0.18 2.42 7.73 -2.91 -0.02 2.39 16 35 H 0.16 1.01 8.06 -2.91 -0.02 0.99 16 36 H 0.14 2.44 6.18 -2.91 -0.02 2.42 16 Total: -1.00 -102.09 338.85 -4.46 -106.55 By element: Atomic # 1 Polarization: 44.99 SS G_CDS: -2.30 Total: 42.69 kcal Atomic # 6 Polarization: 45.42 SS G_CDS: 4.57 Total: 49.99 kcal Atomic # 7 Polarization: -33.69 SS G_CDS: -2.95 Total: -36.64 kcal Atomic # 8 Polarization: -158.80 SS G_CDS: -3.78 Total: -162.59 kcal Total: -102.09 -4.46 -106.55 kcal The number of atoms in the molecule is 36 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300009850706.mol2 37 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 163.236 kcal (2) G-P(sol) polarization free energy of solvation -102.086 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 61.150 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.460 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -106.546 kcal (6) G-S(sol) free energy of system = (1) + (5) 56.691 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.95 seconds