Wall clock time and date at job start Mon Jan 13 2020 21:15:33 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 C 2 2 C 1.53003 * 1 3 3 C 1.53008 * 109.47325 * 2 1 4 4 C 1.52997 * 109.47198 * 59.99523 * 3 2 1 5 5 C 1.53008 * 109.46862 * 60.00447 * 4 3 2 6 6 C 1.50696 * 109.47019 * 180.02562 * 3 2 1 7 7 O 1.21929 * 119.99764 * 149.99785 * 6 3 2 8 8 O 1.21921 * 120.00249 * 329.99318 * 6 3 2 9 9 C 1.50707 * 109.46431 * 299.99931 * 3 2 1 10 10 O 1.21280 * 119.99556 * 118.20853 * 9 3 2 11 11 N 1.34772 * 119.99983 * 298.19921 * 9 3 2 12 12 C 1.46498 * 120.00133 * 5.36269 * 11 9 3 13 13 C 1.46504 * 119.99722 * 185.35902 * 11 9 3 14 14 C 1.50700 * 109.46701 * 90.00635 * 13 11 9 15 15 C 1.38214 * 119.99697 * 270.26540 * 14 13 11 16 16 C 1.38252 * 119.99760 * 180.02562 * 15 14 13 17 17 C 1.38215 * 120.00600 * 359.97438 * 16 15 14 18 18 C 1.38258 * 119.99585 * 359.97438 * 17 16 15 19 Xx 1.80999 * 120.00017 * 179.97438 * 18 17 16 20 19 F 9.69946 * 125.46545 * 293.98563 * 2 1 3 21 20 F 1.60993 * 89.99919 * 314.99900 * 19 18 17 22 21 F 1.61002 * 90.00145 * 135.00036 * 19 18 17 23 22 F 1.60998 * 90.00090 * 45.00076 * 19 18 17 24 23 F 1.61002 * 89.99974 * 224.99753 * 19 18 17 25 24 C 1.38219 * 119.99828 * 359.81138 * 18 17 16 26 25 H 1.08992 * 109.47300 * 180.02562 * 1 2 3 27 26 H 1.09001 * 109.47123 * 300.00458 * 1 2 3 28 27 H 1.09000 * 109.46854 * 60.00173 * 1 2 3 29 28 H 1.09000 * 109.46854 * 119.99827 * 2 1 3 30 29 H 1.08997 * 109.47206 * 240.00047 * 2 1 3 31 30 H 1.09001 * 109.47131 * 180.02562 * 4 3 2 32 31 H 1.08996 * 109.47139 * 300.00661 * 4 3 2 33 32 H 1.09001 * 109.47107 * 299.99843 * 5 4 3 34 33 H 1.08996 * 109.47068 * 60.00171 * 5 4 3 35 34 H 1.09001 * 109.46916 * 179.97438 * 5 4 3 36 35 H 1.09003 * 109.47030 * 86.71650 * 12 11 9 37 36 H 1.08996 * 109.47202 * 206.71744 * 12 11 9 38 37 H 1.09002 * 109.47364 * 326.71751 * 12 11 9 39 38 H 1.08998 * 109.46612 * 209.99846 * 13 11 9 40 39 H 1.08997 * 109.47245 * 330.00065 * 13 11 9 41 40 H 1.08005 * 120.00042 * 359.97438 * 15 14 13 42 41 H 1.08007 * 119.99717 * 179.97438 * 16 15 14 43 42 H 1.07991 * 120.00578 * 179.97438 * 17 16 15 44 43 H 1.07998 * 119.99571 * 179.97438 * 25 18 17 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0401 1.4426 0.0000 4 6 1.5301 2.1639 1.2491 5 6 2.0401 1.4426 2.4985 6 6 3.5471 1.4425 -0.0006 7 8 4.1565 2.3570 -0.5288 8 8 4.1569 0.5280 0.5270 9 6 1.5377 2.1529 -1.2306 10 8 0.8139 3.1196 -1.1196 11 7 1.8930 1.7139 -2.4543 12 6 2.6695 0.4794 -2.5927 13 6 1.5025 2.4712 -3.6460 14 6 2.5734 3.4795 -3.9736 15 6 2.5191 4.7477 -3.4266 16 6 3.5013 5.6729 -3.7274 17 6 4.5379 5.3297 -4.5748 18 6 4.5928 4.0608 -5.1211 19 9 7.1578 3.2114 -7.2177 20 9 5.7794 5.0122 -7.0066 21 9 6.1204 2.2108 -5.4561 22 9 7.0015 4.2973 -5.2235 23 9 4.8982 2.9256 -7.2392 24 6 3.6133 3.1344 -4.8168 25 1 -0.3633 -1.0276 0.0005 26 1 -0.3633 0.5139 0.8899 27 1 -0.3633 0.5138 -0.8900 28 1 1.8933 -0.5138 0.8900 29 1 1.8934 -0.5138 -0.8900 30 1 1.8931 3.1917 1.2489 31 1 0.4401 2.1638 1.2491 32 1 1.6767 0.4149 2.4985 33 1 3.1300 1.4427 2.4985 34 1 1.6771 1.9568 3.3884 35 1 1.9922 -0.3740 -2.6272 36 1 3.2523 0.5180 -3.5130 37 1 3.3417 0.3755 -1.7410 38 1 1.3778 1.7878 -4.4860 39 1 0.5621 2.9886 -3.4558 40 1 1.7089 5.0161 -2.7647 41 1 3.4586 6.6640 -3.3003 42 1 5.3049 6.0526 -4.8102 43 1 3.6560 2.1434 -5.2439 RHF calculation, no. of doubly occupied orbitals= 69 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300009700696.mol2 44 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 21:15:33 Heat of formation + Delta-G solvation = 205.305802 kcal Electronic energy + Delta-G solvation = -36985.496251 eV Core-core repulsion = 31232.644885 eV Total energy + Delta-G solvation = -5752.851367 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 356.142 amu Computer time = 27.50 seconds Orbital eigenvalues (eV) -44.35196 -44.24093 -44.12714 -44.06716 -43.55373 -42.04459 -41.01103 -39.21639 -36.93448 -36.43894 -34.72840 -33.53106 -32.45433 -31.97696 -29.29830 -28.37974 -26.80400 -24.42728 -24.02400 -23.12616 -22.04371 -21.14637 -19.26720 -18.30790 -17.61006 -17.47683 -17.07557 -16.89770 -16.56831 -16.07003 -15.77436 -15.45791 -15.32084 -15.14365 -15.09730 -14.99601 -14.72330 -14.59684 -14.32215 -14.26887 -14.13614 -14.12392 -14.07919 -13.95445 -13.91456 -13.81330 -13.66753 -13.58758 -13.56611 -13.39004 -13.27292 -13.10054 -12.88463 -12.71365 -12.56347 -12.52257 -12.24344 -12.13309 -11.87150 -11.67032 -11.44033 -11.36748 -10.88333 -10.75633 -10.43073 -10.17389 -10.06940 -9.75633 -9.32163 -5.23732 -4.78965 -3.16286 -0.67763 -0.49315 1.60134 1.84017 2.26671 2.73720 2.95420 3.07988 3.41947 3.49786 3.61199 3.65070 3.86540 3.90645 4.06964 4.12537 4.18155 4.27713 4.34074 4.39921 4.47567 4.48212 4.52440 4.60970 4.64355 4.72805 4.74494 4.84250 4.92012 4.94568 4.95781 5.01251 5.06258 5.17193 5.24459 5.31245 5.37282 5.47539 5.59290 6.24595 7.16219 8.14533 8.47188 Molecular weight = 356.14amu Principal moments of inertia in cm(-1) A = 0.015898 B = 0.003567 C = 0.003460 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1760.802131 B = 7847.914126 C = 8090.071446 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.142 4.142 2 C -0.107 4.107 3 C -0.149 4.149 4 C -0.080 4.080 5 C -0.142 4.142 6 C 0.507 3.493 7 O -0.726 6.726 8 O -0.719 6.719 9 C 0.561 3.439 10 O -0.563 6.563 11 N -0.605 5.605 12 C 0.068 3.932 13 C 0.150 3.850 14 C -0.049 4.049 15 C -0.077 4.077 16 C -0.039 4.039 17 C -0.111 4.111 18 C 0.330 3.670 19 F -0.215 7.215 20 F -0.155 7.155 21 F -0.169 7.169 22 F -0.168 7.168 23 F -0.159 7.159 24 C -0.107 4.107 25 H 0.077 0.923 26 H 0.060 0.940 27 H 0.049 0.951 28 H 0.064 0.936 29 H 0.070 0.930 30 H 0.036 0.964 31 H 0.087 0.913 32 H 0.066 0.934 33 H 0.023 0.977 34 H 0.074 0.926 35 H 0.091 0.909 36 H 0.082 0.918 37 H 0.047 0.953 38 H 0.135 0.865 39 H 0.128 0.872 40 H 0.179 0.821 41 H 0.224 0.776 42 H 0.196 0.804 43 H 0.183 0.817 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -14.046 5.616 -6.186 16.344 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 C -0.199 4.199 2 C -0.144 4.144 3 C -0.154 4.154 4 C -0.117 4.117 5 C -0.200 4.200 6 C 0.345 3.655 7 O -0.644 6.644 8 O -0.636 6.636 9 C 0.351 3.649 10 O -0.443 6.443 11 N -0.336 5.336 12 C -0.075 4.075 13 C 0.028 3.972 14 C -0.051 4.051 15 C -0.095 4.095 16 C -0.056 4.056 17 C -0.128 4.128 18 C 0.326 3.674 19 F -0.215 7.215 20 F -0.154 7.154 21 F -0.168 7.168 22 F -0.166 7.166 23 F -0.158 7.158 24 C -0.125 4.125 25 H 0.096 0.904 26 H 0.079 0.921 27 H 0.068 0.932 28 H 0.082 0.918 29 H 0.089 0.911 30 H 0.055 0.945 31 H 0.105 0.895 32 H 0.085 0.915 33 H 0.042 0.958 34 H 0.093 0.907 35 H 0.109 0.891 36 H 0.101 0.899 37 H 0.065 0.935 38 H 0.153 0.847 39 H 0.146 0.854 40 H 0.196 0.804 41 H 0.240 0.760 42 H 0.213 0.787 43 H 0.200 0.800 Dipole moment (debyes) X Y Z Total from point charges -14.062 6.089 -6.100 16.493 hybrid contribution 1.950 -0.573 -0.768 2.172 sum -12.113 5.517 -6.868 14.977 Atomic orbital electron populations 1.21805 0.93543 1.02661 1.01898 1.21611 0.96850 0.92676 1.03308 1.22007 1.00566 0.98315 0.94547 1.21098 1.00851 0.97339 0.92455 1.21753 0.99980 1.01043 0.97184 1.18171 0.87236 0.82618 0.77438 1.90636 1.72045 1.44654 1.57081 1.90627 1.71500 1.44689 1.56796 1.20171 0.77422 0.82821 0.84518 1.90501 1.38479 1.28406 1.86922 1.47664 1.54844 1.25523 1.05527 1.22194 0.96110 0.86154 1.03009 1.20842 0.94532 0.93243 0.88576 1.20825 0.93779 0.97223 0.93266 1.22190 0.99992 0.91847 0.95446 1.22021 0.87987 1.03202 0.92404 1.22318 1.01810 0.93061 0.95660 1.27825 0.62931 0.94053 0.82580 2.00000 1.80591 1.92710 1.48207 1.99918 1.71496 1.71345 1.72615 1.99924 1.95869 1.81419 1.39542 1.99923 1.84521 1.99792 1.32397 1.99917 1.50548 1.97938 1.67419 1.21876 0.89380 1.02676 0.98594 0.90441 0.92107 0.93195 0.91778 0.91137 0.94548 0.89511 0.91526 0.95800 0.90706 0.89109 0.89926 0.93470 0.84689 0.85400 0.80420 0.75996 0.78739 0.80029 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 440. 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 C -0.14 -3.79 9.31 71.98 0.67 -3.12 16 2 C -0.11 -3.84 3.97 30.60 0.12 -3.72 16 3 C -0.15 -6.39 0.28 -53.67 -0.02 -6.41 16 4 C -0.08 -3.17 3.92 30.60 0.12 -3.05 16 5 C -0.14 -5.40 9.20 71.98 0.66 -4.74 16 6 C 0.51 28.92 3.21 71.23 0.23 29.15 16 7 O -0.73 -46.08 17.21 19.03 0.33 -45.76 16 8 O -0.72 -45.73 15.99 19.05 0.30 -45.43 16 9 C 0.56 21.18 4.65 87.66 0.41 21.58 16 10 O -0.56 -21.16 15.30 -3.03 -0.05 -21.20 16 11 N -0.60 -18.67 2.85 -851.13 -2.43 -21.09 16 12 C 0.07 2.16 8.66 127.77 1.11 3.26 16 13 C 0.15 3.03 5.56 85.63 0.48 3.51 16 14 C -0.05 -1.07 5.46 -19.87 -0.11 -1.18 16 15 C -0.08 -1.46 9.70 22.27 0.22 -1.24 16 16 C -0.04 -0.58 10.05 22.27 0.22 -0.36 16 17 C -0.11 -2.25 8.62 22.27 0.19 -2.06 16 18 C 0.33 9.16 4.82 22.27 0.11 9.27 16 19 F -0.22 -10.05 16.66 44.97 0.75 -9.30 16 20 F -0.15 -5.56 15.31 44.97 0.69 -4.88 16 21 F -0.17 -7.26 15.30 44.97 0.69 -6.57 16 22 F -0.17 -6.88 15.31 44.97 0.69 -6.19 16 23 F -0.16 -5.90 15.32 44.97 0.69 -5.21 16 24 C -0.11 -2.63 8.28 22.27 0.18 -2.45 16 25 H 0.08 1.66 8.14 -2.39 -0.02 1.64 16 26 H 0.06 1.58 6.43 -2.39 -0.02 1.57 16 27 H 0.05 1.30 7.22 -2.39 -0.02 1.29 16 28 H 0.06 2.50 6.14 -2.39 -0.01 2.49 16 29 H 0.07 2.45 4.42 -2.39 -0.01 2.44 16 30 H 0.04 1.58 8.12 -2.39 -0.02 1.56 16 31 H 0.09 2.96 6.37 -2.39 -0.02 2.94 16 32 H 0.07 2.32 6.43 -2.39 -0.02 2.31 16 33 H 0.02 1.09 6.64 -2.39 -0.02 1.07 16 34 H 0.07 2.29 8.14 -2.39 -0.02 2.27 16 35 H 0.09 2.25 7.00 -2.39 -0.02 2.23 16 36 H 0.08 2.25 8.05 -2.39 -0.02 2.23 16 37 H 0.05 2.07 4.06 -2.39 -0.01 2.06 16 38 H 0.14 1.69 8.02 -2.39 -0.02 1.67 16 39 H 0.13 2.25 7.30 -2.39 -0.02 2.23 16 40 H 0.18 3.15 7.83 -2.91 -0.02 3.12 16 41 H 0.22 1.20 8.06 -2.91 -0.02 1.17 16 42 H 0.20 3.33 7.40 -2.91 -0.02 3.31 16 43 H 0.18 4.19 7.40 -2.91 -0.02 4.17 16 Total: -1.00 -91.30 358.11 5.92 -85.38 By element: Atomic # 1 Polarization: 42.11 SS G_CDS: -0.33 Total: 41.78 kcal Atomic # 6 Polarization: 33.87 SS G_CDS: 4.59 Total: 38.47 kcal Atomic # 7 Polarization: -18.67 SS G_CDS: -2.43 Total: -21.09 kcal Atomic # 8 Polarization: -112.97 SS G_CDS: 0.59 Total: -112.39 kcal Atomic # 9 Polarization: -35.65 SS G_CDS: 3.50 Total: -32.14 kcal Total: -91.30 5.92 -85.38 kcal The number of atoms in the molecule is 43 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. REAL300009700696.mol2 44 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 290.685 kcal (2) G-P(sol) polarization free energy of solvation -91.302 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 199.383 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 5.922 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -85.380 kcal (6) G-S(sol) free energy of system = (1) + (5) 205.306 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 27.50 seconds