Wall clock time and date at job start Mon Jan 13 2020 20:17:08 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 H 1.09002 * 109.87735 * 49.29536 * 4 2 1 6 6 C 1.54327 * 109.88158 * 288.28205 * 4 2 1 7 7 C 1.55159 * 102.94508 * 218.39048 * 6 4 2 8 8 H 1.08997 * 111.00036 * 277.42605 * 7 6 4 9 9 F 1.39892 * 111.00303 * 153.61392 * 7 6 4 10 10 C 1.54908 * 101.58232 * 35.49785 * 7 6 4 11 11 N 1.47024 * 109.88915 * 170.31788 * 4 2 1 12 12 S 1.65601 * 125.81707 * 298.40115 * 11 4 2 13 13 O 1.42105 * 106.40433 * 23.40558 * 12 11 4 14 14 O 1.42099 * 106.40306 * 156.32825 * 12 11 4 15 15 C 1.76203 * 107.21737 * 269.86848 * 12 11 4 16 16 C 1.38227 * 120.00251 * 270.27174 * 15 12 11 17 17 C 1.38236 * 120.00454 * 180.02562 * 16 15 12 18 18 C 1.38231 * 119.99726 * 359.97438 * 17 16 15 19 Xx 1.81003 * 120.00139 * 179.97438 * 18 17 16 20 19 F 9.09875 * 129.75349 * 252.75761 * 4 1 2 21 20 F 1.60993 * 89.99984 * 135.00146 * 19 18 17 22 21 F 1.61004 * 89.99590 * 315.00354 * 19 18 17 23 22 F 1.60998 * 90.00099 * 225.00351 * 19 18 17 24 23 F 1.61002 * 89.99969 * 45.00031 * 19 18 17 25 24 C 1.38237 * 120.00225 * 359.96008 * 18 17 16 26 25 C 1.38237 * 119.99767 * 359.85967 * 25 18 17 27 26 H 1.09009 * 110.71797 * 336.75291 * 6 4 2 28 27 H 1.09007 * 110.71982 * 100.02257 * 6 4 2 29 28 H 1.09001 * 110.36262 * 81.83161 * 10 7 6 30 29 H 1.08991 * 110.37051 * 204.15420 * 10 7 6 31 30 H 1.08006 * 119.99853 * 359.97438 * 16 15 12 32 31 H 1.07997 * 120.00076 * 179.97438 * 17 16 15 33 32 H 1.07998 * 120.00429 * 180.02562 * 25 18 17 34 33 H 1.08004 * 120.00068 * 180.02562 * 26 25 18 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 1 1.5792 -1.9639 -0.7679 6 6 1.8410 -1.9806 1.3874 7 6 3.2504 -2.5893 1.6125 8 1 3.3464 -3.5498 1.1063 9 9 3.5303 -2.7145 2.9774 10 6 4.1591 -1.5214 0.9540 11 7 3.4031 -1.0577 -0.2275 12 16 4.0590 -0.3724 -1.5850 13 8 3.0265 0.3982 -2.1845 14 8 5.3103 0.1755 -1.1933 15 6 4.4188 -1.6815 -2.7082 16 6 5.6516 -2.3054 -2.6705 17 6 5.9341 -3.3321 -3.5520 18 6 4.9834 -3.7351 -4.4710 19 9 5.6818 -6.2758 -6.6513 20 9 3.9107 -5.7295 -5.3309 21 9 6.7963 -4.4281 -5.9207 22 9 4.7194 -4.2186 -6.8300 23 9 5.9876 -5.9391 -4.4217 24 6 3.7500 -3.1121 -4.5080 25 6 3.4662 -2.0879 -3.6239 26 1 1.6119 -1.2434 2.1570 27 1 1.0824 -2.7630 1.3632 28 1 4.3333 -0.6948 1.6429 29 1 5.1055 -1.9660 0.6466 30 1 6.3946 -1.9903 -1.9527 31 1 6.8975 -3.8192 -3.5228 32 1 3.0070 -3.4272 -5.2257 33 1 2.5024 -1.6014 -3.6524 RHF calculation, no. of doubly occupied orbitals= 66 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 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 REAL300008233062.mol2 34 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 20:17:08 Heat of formation + Delta-G solvation = 162.382751 kcal Electronic energy + Delta-G solvation = -34467.551075 eV Core-core repulsion = 28352.241221 eV Total energy + Delta-G solvation = -6115.309854 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 366.042 amu Computer time = 31.31 seconds Orbital eigenvalues (eV) -48.91320 -43.62418 -41.28661 -40.79687 -40.54338 -40.32732 -40.25968 -39.96614 -39.93783 -39.35698 -38.50389 -37.88735 -33.19195 -32.67330 -32.43592 -31.78964 -26.02539 -24.24785 -24.20676 -23.50411 -23.26893 -21.38839 -20.24511 -19.92394 -19.05784 -18.76045 -18.37174 -18.18137 -17.31141 -16.69534 -16.44131 -16.39889 -16.13373 -15.97599 -15.87113 -15.47103 -15.00519 -14.83537 -14.58781 -14.15612 -14.00503 -13.96550 -13.64433 -13.56087 -13.28606 -13.14196 -12.77193 -12.75706 -12.32451 -11.94250 -11.77991 -11.73146 -11.52363 -11.17143 -10.92208 -10.69982 -10.67175 -10.48290 -10.18314 -10.06526 -9.96409 -9.64817 -9.44202 -9.34136 -9.24751 -8.30255 -5.52025 -2.80729 -2.25540 -1.08985 -0.78829 -0.24402 -0.04924 0.37051 0.54785 1.44881 1.59061 1.75646 2.04376 2.45733 2.62382 2.73956 2.87006 3.07517 3.22203 3.37396 3.51245 3.63932 3.74870 4.00805 4.03089 4.22761 4.25882 4.26850 4.32033 4.54154 4.55311 4.56595 4.65772 4.77794 5.22132 5.43096 Molecular weight = 366.04amu Principal moments of inertia in cm(-1) A = 0.014174 B = 0.003450 C = 0.003284 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1974.946822 B = 8114.786809 C = 8523.315852 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.284 6.284 2 C 0.541 3.459 3 O -0.312 6.312 4 C 0.206 3.794 5 H 0.357 0.643 6 C -0.159 4.159 7 C 0.097 3.903 8 H 0.165 0.835 9 F -0.181 7.181 10 C 0.009 3.991 11 N -0.755 5.755 12 S 2.699 3.301 13 O -0.883 6.883 14 O -0.876 6.876 15 C -0.708 4.708 16 C 0.051 3.949 17 C -0.182 4.182 18 C 0.491 3.509 19 F -0.336 7.336 20 F -0.551 7.551 21 F -0.610 7.610 22 F -0.605 7.605 23 F -0.558 7.558 24 C -0.179 4.179 25 C 0.050 3.950 26 H 0.177 0.823 27 H 0.219 0.781 28 H 0.192 0.808 29 H 0.187 0.813 30 H 0.230 0.770 31 H 0.132 0.868 32 H 0.137 0.863 33 H 0.239 0.761 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -22.250 31.566 51.829 64.636 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 -0.169 6.169 2 C 0.344 3.656 3 O -0.200 6.200 4 C 0.071 3.929 5 H 0.369 0.631 6 C -0.197 4.197 7 C 0.059 3.941 8 H 0.183 0.817 9 F -0.161 7.161 10 C -0.111 4.111 11 N -0.590 5.590 12 S 2.789 3.211 13 O -0.874 6.874 14 O -0.867 6.867 15 C -0.792 4.792 16 C 0.033 3.967 17 C -0.201 4.201 18 C 0.481 3.519 19 F -0.336 7.336 20 F -0.549 7.549 21 F -0.606 7.606 22 F -0.602 7.602 23 F -0.555 7.555 24 C -0.198 4.198 25 C 0.032 3.968 26 H 0.194 0.806 27 H 0.236 0.764 28 H 0.208 0.792 29 H 0.204 0.796 30 H 0.246 0.754 31 H 0.150 0.850 32 H 0.155 0.845 33 H 0.255 0.745 Dipole moment (debyes) X Y Z Total from point charges -22.387 33.177 51.612 65.312 hybrid contribution 1.126 -2.332 -2.542 3.628 sum -21.262 30.845 49.070 61.736 Atomic orbital electron populations 1.91451 1.08205 1.54214 1.62989 1.22170 0.87362 0.82169 0.73862 1.91456 1.62407 1.00991 1.65149 1.29255 0.78797 0.71610 1.13269 0.63078 1.24940 1.02545 1.02582 0.89602 1.23252 0.89667 1.02036 0.79127 0.81720 1.93007 1.93735 1.97158 1.32210 1.25275 0.98911 1.01826 0.85110 1.62632 1.17320 1.46379 1.32696 1.03175 0.74631 0.71708 0.71610 1.93798 1.57794 1.62464 1.73294 1.93775 1.40638 1.71850 1.80387 1.30733 1.02843 1.25149 1.20507 1.21328 0.96065 0.85844 0.93495 1.21903 1.01563 1.00615 0.95993 1.25702 0.93058 0.62971 0.70191 1.99998 1.90389 1.80450 1.62773 1.99873 1.79913 1.93951 1.81149 1.99884 1.85781 1.79528 1.95457 1.99884 1.99522 1.76463 1.84347 1.99874 1.97990 1.91633 1.66015 1.21931 0.95706 0.98206 1.03984 1.21406 1.01327 0.87360 0.86747 0.80628 0.76412 0.79154 0.79615 0.75378 0.84981 0.84549 0.74500 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 712. 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 -0.28 3.44 18.00 19.05 0.34 3.79 16 2 C 0.54 -9.06 6.40 71.23 0.46 -8.60 16 3 O -0.31 2.71 15.53 25.35 0.39 3.10 16 4 C 0.21 -5.55 3.55 44.59 0.16 -5.39 16 5 H 0.36 -13.55 8.14 -2.39 -0.02 -13.57 16 6 C -0.16 5.07 6.28 31.78 0.20 5.27 16 7 C 0.10 -2.49 4.86 31.99 0.16 -2.33 16 8 H 0.17 -4.55 8.14 -2.39 -0.02 -4.57 16 9 F -0.18 2.97 17.24 44.97 0.78 3.74 16 10 C 0.01 -0.22 6.81 86.79 0.59 0.37 16 11 N -0.76 14.83 3.08 -487.38 -1.50 13.33 16 12 S 2.70 -12.14 5.61 -56.49 -0.32 -12.45 16 13 O -0.88 0.91 14.57 -119.81 -1.75 -0.84 16 14 O -0.88 -0.26 16.88 -128.00 -2.16 -2.42 16 15 C -0.71 -7.71 5.97 22.27 0.13 -7.58 16 16 C 0.05 1.07 9.52 22.27 0.21 1.28 16 17 C -0.18 -9.06 8.62 22.27 0.19 -8.87 16 18 C 0.49 33.35 4.82 22.27 0.11 33.46 16 19 F -0.34 -39.84 16.66 44.97 0.75 -39.09 16 20 F -0.55 -56.71 15.31 44.97 0.69 -56.03 16 21 F -0.61 -66.17 15.32 44.97 0.69 -65.48 16 22 F -0.61 -65.32 15.32 44.97 0.69 -64.63 16 23 F -0.56 -57.86 15.31 44.97 0.69 -57.17 16 24 C -0.18 -8.68 8.62 22.27 0.19 -8.49 16 25 C 0.05 0.94 9.52 22.27 0.21 1.15 16 26 H 0.18 -5.92 7.84 -2.38 -0.02 -5.94 16 27 H 0.22 -8.28 8.14 -2.38 -0.02 -8.30 16 28 H 0.19 -5.38 8.14 -2.39 -0.02 -5.40 16 29 H 0.19 -4.73 8.14 -2.39 -0.02 -4.75 16 30 H 0.23 1.46 7.62 -2.91 -0.02 1.44 16 31 H 0.13 7.81 7.40 -2.91 -0.02 7.79 16 32 H 0.14 7.77 7.40 -2.91 -0.02 7.75 16 33 H 0.24 0.54 7.62 -2.91 -0.02 0.52 16 Total: -1.00 -300.60 322.37 1.70 -298.91 By element: Atomic # 1 Polarization: -24.82 SS G_CDS: -0.20 Total: -25.03 kcal Atomic # 6 Polarization: -2.33 SS G_CDS: 2.61 Total: 0.27 kcal Atomic # 7 Polarization: 14.83 SS G_CDS: -1.50 Total: 13.33 kcal Atomic # 8 Polarization: 6.80 SS G_CDS: -3.17 Total: 3.63 kcal Atomic # 9 Polarization: -282.94 SS G_CDS: 4.28 Total: -278.66 kcal Atomic # 16 Polarization: -12.14 SS G_CDS: -0.32 Total: -12.45 kcal Total: -300.60 1.70 -298.91 kcal The number of atoms in the molecule is 33 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. REAL300008233062.mol2 34 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 461.290 kcal (2) G-P(sol) polarization free energy of solvation -300.603 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 160.687 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.696 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -298.907 kcal (6) G-S(sol) free energy of system = (1) + (5) 162.383 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 31.31 seconds