Wall clock time and date at job start Mon Jan 13 2020 22:29:22 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 1.53006 * 1 3 3 C 1.52999 * 109.46623 * 2 1 4 4 C 1.53006 * 109.46997 * 179.97438 * 3 2 1 5 5 C 1.53001 * 109.47370 * 175.00241 * 4 3 2 6 6 N 1.46498 * 109.47124 * 184.99739 * 5 4 3 7 7 S 1.65594 * 119.99961 * 164.99774 * 6 5 4 8 8 O 1.42097 * 106.40187 * 178.54330 * 7 6 5 9 9 O 1.42106 * 106.40337 * 311.46543 * 7 6 5 10 10 C 1.76200 * 107.21883 * 65.00256 * 7 6 5 11 11 C 1.38232 * 119.99879 * 270.27551 * 10 7 6 12 12 C 1.38237 * 119.99861 * 179.97438 * 11 10 7 13 13 C 1.38231 * 120.00240 * 359.97438 * 12 11 10 14 Xx 1.80994 * 120.00163 * 179.97438 * 13 12 11 15 14 F 9.79244 * 118.53037 * 213.37770 * 4 1 2 16 15 F 1.60998 * 90.00154 * 135.00041 * 14 13 12 17 16 F 1.61005 * 90.00101 * 314.99961 * 14 13 12 18 17 F 1.61000 * 90.00259 * 224.99989 * 14 13 12 19 18 F 1.60998 * 90.00239 * 45.00014 * 14 13 12 20 19 C 1.38231 * 119.99600 * 359.95563 * 13 12 11 21 20 C 1.38231 * 120.00457 * 359.85899 * 20 13 12 22 21 C 1.50703 * 109.46993 * 295.00143 * 4 3 2 23 22 O 1.21929 * 119.99948 * 0.02562 * 22 4 3 24 23 O 1.21923 * 120.00113 * 179.97438 * 22 4 3 25 24 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 26 25 H 1.08993 * 109.46955 * 300.00075 * 1 2 3 27 26 H 1.09000 * 109.47050 * 59.99904 * 1 2 3 28 27 H 1.09000 * 109.47050 * 120.00096 * 2 1 3 29 28 H 1.09001 * 109.46801 * 240.00208 * 2 1 3 30 29 H 1.09000 * 109.47486 * 299.99829 * 3 2 1 31 30 H 1.09001 * 109.47362 * 60.00551 * 3 2 1 32 31 H 1.08998 * 109.47146 * 54.99480 * 4 3 2 33 32 H 1.08994 * 109.46655 * 304.99780 * 5 4 3 34 33 H 1.09003 * 109.46886 * 64.99914 * 5 4 3 35 34 H 0.96998 * 120.00188 * 345.00700 * 6 5 4 36 35 H 1.07998 * 120.00210 * 359.97438 * 11 10 7 37 36 H 1.08005 * 119.99821 * 179.97438 * 12 11 10 38 37 H 1.08006 * 119.99615 * 180.02562 * 20 13 12 39 38 H 1.08002 * 120.00447 * 180.02562 * 21 20 13 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 1.5301 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 6 3.5700 1.4426 0.0006 5 6 4.0800 2.8796 -0.1250 6 7 5.5401 2.8709 -0.2444 7 16 6.3366 4.2273 -0.7620 8 8 7.7222 3.9131 -0.7370 9 8 5.6606 4.6679 -1.9317 10 6 6.0874 5.4754 0.4565 11 6 4.9991 6.3228 0.3653 12 6 4.8032 7.3017 1.3216 13 6 5.6954 7.4328 2.3693 14 9 5.2147 9.8538 4.7376 15 9 5.7613 7.6463 4.7814 16 9 5.1174 9.7835 2.4605 17 9 7.0003 9.1017 3.5441 18 9 3.8784 8.3281 3.6978 19 6 6.7829 6.5844 2.4612 20 6 6.9767 5.6031 1.5071 21 6 4.0718 0.8423 1.2887 22 8 3.2791 0.4503 2.1281 23 8 5.2704 0.7478 1.4909 24 1 -0.3633 -1.0277 -0.0005 25 1 -0.3633 0.5138 0.8899 26 1 -0.3633 0.5138 -0.8900 27 1 1.8934 -0.5138 0.8900 28 1 1.8933 -0.5138 -0.8900 29 1 1.6766 1.9564 -0.8900 30 1 1.6767 1.9563 0.8900 31 1 3.9337 0.8530 -0.8409 32 1 3.6458 3.3430 -1.0108 33 1 3.7912 3.4464 0.7602 34 1 6.0403 2.0706 -0.0204 35 1 4.3018 6.2201 -0.4529 36 1 3.9531 7.9640 1.2501 37 1 7.4798 6.6866 3.2800 38 1 7.8261 4.9401 1.5791 RHF calculation, no. of doubly occupied orbitals= 67 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300007749409.mol2 39 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 22:29:22 Heat of formation + Delta-G solvation = 183.144234 kcal Electronic energy + Delta-G solvation = -33848.026473 eV Core-core repulsion = 28020.221782 eV Total energy + Delta-G solvation = -5827.804691 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 16.14 seconds Orbital eigenvalues (eV) -43.87498 -41.24456 -40.65184 -40.19545 -40.10828 -40.06203 -40.01148 -39.03153 -38.86527 -38.41581 -37.15199 -35.92648 -32.53061 -32.50929 -32.17857 -27.26796 -25.95899 -24.06845 -23.92480 -22.75643 -22.24060 -20.93535 -19.72225 -19.37099 -19.11020 -18.73276 -18.38156 -17.78996 -16.71784 -16.24586 -15.96734 -15.80742 -15.68494 -15.33523 -14.99237 -14.87133 -14.68769 -14.43943 -13.99111 -13.73112 -13.52464 -13.39178 -13.33102 -13.29524 -12.97595 -12.69506 -12.61213 -12.46276 -12.05666 -11.90962 -11.74140 -11.63195 -11.36523 -11.12078 -11.01387 -10.88334 -10.71597 -10.55858 -10.41737 -10.13154 -9.99968 -9.98321 -9.64395 -9.35893 -9.35662 -9.29114 -8.28322 -5.66161 -2.79037 -1.16656 -0.93178 -0.53257 -0.25764 -0.13651 0.71309 1.49074 2.02855 2.10042 2.37824 2.54750 2.98322 3.18539 3.33217 3.48418 3.65985 3.71579 3.76631 3.85123 3.93508 3.96654 4.04567 4.15166 4.33995 4.35147 4.43432 4.50457 4.63516 4.63807 4.67481 4.80201 4.87764 5.25691 5.28398 5.37471 5.46200 5.50188 5.54041 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.011044 B = 0.003230 C = 0.002873 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2534.654739 B = 8667.480757 C = 9742.240740 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.165 4.165 2 C -0.146 4.146 3 C -0.157 4.157 4 C 0.034 3.966 5 C 0.047 3.953 6 N -1.061 6.061 7 S 2.759 3.241 8 O -0.951 6.951 9 O -0.921 6.921 10 C -0.715 4.715 11 C 0.046 3.954 12 C -0.182 4.182 13 C 0.485 3.515 14 F -0.344 7.344 15 F -0.582 7.582 16 F -0.585 7.585 17 F -0.597 7.597 18 F -0.570 7.570 19 C -0.192 4.192 20 C 0.038 3.962 21 C 0.531 3.469 22 O -0.227 6.227 23 O -0.233 6.233 24 H 0.049 0.951 25 H 0.049 0.951 26 H 0.077 0.923 27 H 0.080 0.920 28 H 0.117 0.883 29 H 0.241 0.759 30 H 0.132 0.868 31 H 0.300 0.700 32 H 0.299 0.701 33 H 0.187 0.813 34 H 0.446 0.554 35 H 0.246 0.754 36 H 0.136 0.864 37 H 0.121 0.879 38 H 0.211 0.789 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -14.899 -60.722 -37.924 73.126 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 -0.223 4.223 2 C -0.182 4.182 3 C -0.191 4.191 4 C 0.013 3.987 5 C -0.074 4.074 6 N -0.835 5.835 7 S 2.839 3.161 8 O -0.940 6.940 9 O -0.911 6.911 10 C -0.793 4.793 11 C 0.029 3.971 12 C -0.200 4.200 13 C 0.475 3.525 14 F -0.344 7.344 15 F -0.579 7.579 16 F -0.583 7.583 17 F -0.594 7.594 18 F -0.567 7.567 19 C -0.211 4.211 20 C 0.020 3.980 21 C 0.338 3.662 22 O -0.123 6.123 23 O -0.131 6.131 24 H 0.068 0.932 25 H 0.068 0.932 26 H 0.096 0.904 27 H 0.098 0.902 28 H 0.135 0.865 29 H 0.255 0.745 30 H 0.150 0.850 31 H 0.314 0.686 32 H 0.312 0.688 33 H 0.202 0.798 34 H 0.290 0.710 35 H 0.262 0.738 36 H 0.154 0.846 37 H 0.139 0.861 38 H 0.228 0.772 Dipole moment (debyes) X Y Z Total from point charges -14.328 -60.710 -38.096 73.092 hybrid contribution 0.082 2.242 3.793 4.407 sum -14.246 -58.468 -34.303 69.269 Atomic orbital electron populations 1.21815 0.95106 1.02407 1.02962 1.22158 0.97055 0.94694 1.04316 1.23542 0.84057 1.01818 1.09698 1.27760 1.01679 0.99556 0.69743 1.24283 0.80062 0.95023 1.08065 1.56329 1.15768 1.31952 1.79455 1.00913 0.72652 0.71082 0.71418 1.93662 1.31555 1.82864 1.85957 1.93671 1.75497 1.80773 1.41133 1.31836 1.04998 1.23616 1.18893 1.21558 0.96057 0.86235 0.93287 1.22010 1.01913 1.03210 0.92916 1.25625 0.93498 0.65410 0.67942 2.00000 1.81143 1.70631 1.82601 1.99876 1.98896 1.70417 1.88753 1.99881 1.96609 1.88043 1.73733 1.99881 1.76927 1.95674 1.86926 1.99874 1.78383 1.79995 1.98460 1.21884 0.98130 0.96765 1.04326 1.21230 0.98176 0.91618 0.87006 1.22868 0.87718 0.74294 0.81341 1.91492 1.55495 1.56737 1.08595 1.91457 1.19009 1.56594 1.45993 0.93221 0.93222 0.90448 0.90242 0.86488 0.74473 0.85015 0.68632 0.68769 0.79777 0.71022 0.73801 0.84603 0.86148 0.77223 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 320. 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 -0.17 2.75 9.91 71.98 0.71 3.47 16 2 C -0.15 3.74 5.67 30.60 0.17 3.91 16 3 C -0.16 5.18 4.33 30.60 0.13 5.31 16 4 C 0.03 -1.18 2.43 -11.54 -0.03 -1.20 16 5 C 0.05 -1.35 5.60 86.38 0.48 -0.87 16 6 N -1.06 19.17 5.76 -187.49 -1.08 18.09 16 7 S 2.76 -1.61 5.74 -56.49 -0.32 -1.93 16 8 O -0.95 -7.90 17.28 -128.00 -2.21 -10.11 16 9 O -0.92 0.33 16.76 -128.00 -2.15 -1.81 16 10 C -0.71 -12.44 5.95 22.27 0.13 -12.31 16 11 C 0.05 1.07 9.52 22.27 0.21 1.29 16 12 C -0.18 -9.60 8.62 22.27 0.19 -9.41 16 13 C 0.48 35.72 4.82 22.27 0.11 35.83 16 14 F -0.34 -42.03 16.67 44.97 0.75 -41.28 16 15 F -0.58 -63.97 15.30 44.97 0.69 -63.28 16 16 F -0.59 -64.86 15.32 44.97 0.69 -64.17 16 17 F -0.60 -67.43 15.31 44.97 0.69 -66.74 16 18 F -0.57 -61.11 15.32 44.97 0.69 -60.42 16 19 C -0.19 -11.12 8.62 22.27 0.19 -10.93 16 20 C 0.04 1.15 9.52 22.27 0.21 1.36 16 21 C 0.53 -11.62 7.10 71.24 0.51 -11.11 16 22 O -0.23 3.34 14.86 19.03 0.28 3.63 16 23 O -0.23 3.66 15.78 19.05 0.30 3.96 16 24 H 0.05 -0.60 8.14 -2.39 -0.02 -0.62 16 25 H 0.05 -0.62 8.14 -2.39 -0.02 -0.64 16 26 H 0.08 -1.41 8.14 -2.39 -0.02 -1.43 16 27 H 0.08 -1.74 5.94 -2.39 -0.01 -1.75 16 28 H 0.12 -3.59 8.14 -2.39 -0.02 -3.61 16 29 H 0.24 -9.95 8.14 -2.39 -0.02 -9.97 16 30 H 0.13 -3.91 7.95 -2.39 -0.02 -3.93 16 31 H 0.30 -13.89 8.14 -2.39 -0.02 -13.91 16 32 H 0.30 -11.69 7.75 -2.39 -0.02 -11.71 16 33 H 0.19 -5.14 8.14 -2.39 -0.02 -5.16 16 34 H 0.45 -9.54 6.66 -96.75 -0.64 -10.18 16 35 H 0.25 1.11 7.62 -2.91 -0.02 1.09 16 36 H 0.14 8.18 7.40 -2.91 -0.02 8.16 16 37 H 0.12 8.16 7.40 -2.91 -0.02 8.14 16 38 H 0.21 3.91 7.62 -2.91 -0.02 3.88 16 Total: -1.00 -320.82 351.54 0.43 -320.38 By element: Atomic # 1 Polarization: -40.72 SS G_CDS: -0.92 Total: -41.64 kcal Atomic # 6 Polarization: 2.31 SS G_CDS: 3.03 Total: 5.34 kcal Atomic # 7 Polarization: 19.17 SS G_CDS: -1.08 Total: 18.09 kcal Atomic # 8 Polarization: -0.57 SS G_CDS: -3.77 Total: -4.34 kcal Atomic # 9 Polarization: -299.40 SS G_CDS: 3.50 Total: -295.89 kcal Atomic # 16 Polarization: -1.61 SS G_CDS: -0.32 Total: -1.93 kcal Total: -320.82 0.43 -320.38 kcal The number of atoms in the molecule is 38 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. REAL300007749409.mol2 39 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 503.528 kcal (2) G-P(sol) polarization free energy of solvation -320.818 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 182.709 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.435 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -320.383 kcal (6) G-S(sol) free energy of system = (1) + (5) 183.144 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 16.14 seconds