Wall clock time and date at job start Wed Jan 15 2020 12:01:49 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 1.50701 * 110.88334 * 2 1 4 4 O 1.21922 * 120.00109 * 59.30047 * 3 2 1 5 5 O 1.21922 * 120.00052 * 239.29861 * 3 2 1 6 6 C 1.55148 * 111.00428 * 123.92350 * 2 1 3 7 7 C 1.54325 * 102.94248 * 82.57398 * 6 2 1 8 8 N 1.47020 * 107.27207 * 22.19453 * 7 6 2 9 9 S 1.65601 * 125.64971 * 181.10697 * 8 7 6 10 10 O 1.42099 * 106.40081 * 203.51437 * 9 8 7 11 11 O 1.42096 * 106.40000 * 336.42980 * 9 8 7 12 12 C 1.76195 * 107.21793 * 89.97377 * 9 8 7 13 13 C 1.38217 * 119.99570 * 270.27359 * 12 9 8 14 14 C 1.38258 * 119.99723 * 180.02562 * 13 12 9 15 15 C 1.38216 * 120.00048 * 359.97072 * 14 13 12 16 16 C 1.38258 * 120.00112 * 359.97438 * 15 14 13 17 Xx 1.80997 * 119.99885 * 179.97438 * 16 15 14 18 17 F 8.00662 * 52.54812 * 251.49257 * 2 1 3 19 18 F 1.60996 * 89.99968 * 315.00154 * 17 16 15 20 19 F 1.61003 * 89.99604 * 135.00219 * 17 16 15 21 20 F 1.60997 * 90.00198 * 45.00168 * 17 16 15 22 21 F 1.60997 * 89.99802 * 225.00168 * 17 16 15 23 22 C 1.38209 * 119.99506 * 359.81654 * 16 15 14 24 23 C 1.47432 * 108.70236 * 1.05460 * 8 7 6 25 24 H 1.09001 * 109.47002 * 183.87724 * 1 2 3 26 25 H 1.08993 * 109.46955 * 303.88161 * 1 2 3 27 26 H 1.09000 * 109.47050 * 63.87990 * 1 2 3 28 27 H 1.08996 * 110.72169 * 200.93580 * 6 2 1 29 28 H 1.09002 * 110.72512 * 324.21067 * 6 2 1 30 29 H 1.08999 * 109.87860 * 141.61299 * 7 6 2 31 30 H 1.08994 * 109.88154 * 262.77324 * 7 6 2 32 31 H 1.07997 * 120.00395 * 359.97438 * 13 12 9 33 32 H 1.08004 * 120.00240 * 179.97438 * 14 13 12 34 33 H 1.08003 * 120.00124 * 179.97438 * 15 14 13 35 34 H 1.08000 * 119.99657 * 180.02562 * 23 16 15 36 35 H 1.08994 * 110.36503 * 217.03398 * 24 8 7 37 36 H 1.09004 * 110.36327 * 94.71277 * 24 8 7 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 2.0673 1.4080 0.0000 4 8 1.7809 2.1697 0.9079 5 8 2.7882 1.7854 -0.9079 6 6 2.0862 -0.8083 1.2018 7 6 2.0286 -2.2649 0.6951 8 7 2.0140 -2.2156 -0.7742 9 16 1.9301 -3.5261 -1.7831 10 8 2.4829 -3.1124 -3.0251 11 8 2.4237 -4.6343 -1.0433 12 6 0.2233 -3.8469 -2.0805 13 6 -0.4759 -4.6971 -1.2446 14 6 -1.8151 -4.9492 -1.4783 15 6 -2.4548 -4.3506 -2.5473 16 6 -1.7557 -3.4992 -3.3827 17 9 -3.3387 -2.0176 -6.0274 18 9 -3.2797 -4.1227 -5.1594 19 9 -1.9068 -1.3090 -4.4065 20 9 -3.8446 -2.3590 -3.8349 21 9 -1.3419 -3.0727 -5.7310 22 6 -0.4181 -3.2438 -3.1465 23 6 2.0853 -0.8061 -1.2007 24 1 -0.3633 -1.0253 0.0695 25 1 -0.3633 0.5729 0.8531 26 1 -0.3633 0.4524 -0.9227 27 1 3.1133 -0.5165 1.4207 28 1 1.4524 -0.6800 2.0794 29 1 2.9064 -2.8119 1.0390 30 1 1.1220 -2.7483 1.0588 31 1 0.0240 -5.1651 -0.4095 32 1 -2.3614 -5.6139 -0.8254 33 1 -3.5008 -4.5479 -2.7300 34 1 0.1280 -2.5785 -3.7989 35 1 1.4672 -0.6453 -2.0840 36 1 3.1183 -0.5227 -1.4027 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 REAL300010807049.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 12:01:49 Heat of formation + Delta-G solvation = 171.307041 kcal Electronic energy + Delta-G solvation = -34589.706960 eV Core-core repulsion = 28788.700448 eV Total energy + Delta-G solvation = -5801.006512 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 32.15 seconds Orbital eigenvalues (eV) -44.45047 -44.30911 -44.23095 -44.12701 -43.66826 -41.16245 -40.74311 -38.65028 -38.41910 -37.24134 -34.91186 -33.31997 -33.14524 -32.64951 -30.45587 -27.53306 -25.17254 -24.17290 -23.86902 -22.72660 -20.32984 -19.58958 -19.13489 -18.58142 -17.79085 -17.61862 -16.96043 -16.50061 -16.01334 -15.78361 -15.65765 -15.49647 -15.28839 -15.24101 -15.12902 -14.82948 -14.72734 -14.49444 -14.46961 -14.28768 -14.25135 -14.19353 -14.15124 -13.99731 -13.80279 -13.74979 -13.66020 -13.61114 -13.47512 -13.34271 -13.23084 -13.17697 -12.87416 -12.51978 -12.45137 -12.33741 -11.94668 -11.69544 -11.62285 -11.56128 -11.39600 -11.00313 -10.33317 -10.22835 -10.08629 -9.40836 -5.32491 -4.87137 -3.36327 -1.28657 -0.98967 -0.85641 1.39148 1.74266 2.36507 2.45953 2.62602 2.99275 3.08931 3.20953 3.35112 3.45432 3.50757 3.81994 4.02065 4.05535 4.11689 4.27947 4.36129 4.43098 4.43769 4.50703 4.56809 4.71371 4.80504 4.88619 4.91473 4.95031 5.08675 5.21330 5.27353 5.28905 5.44910 8.08356 8.38717 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.011149 B = 0.004433 C = 0.003781 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2510.911031 B = 6315.220411 C = 7404.002559 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.111 4.111 2 C -0.138 4.138 3 C 0.482 3.518 4 O -0.734 6.734 5 O -0.739 6.739 6 C -0.102 4.102 7 C 0.122 3.878 8 N -1.003 6.003 9 S 2.722 3.278 10 O -0.973 6.973 11 O -0.930 6.930 12 C -0.631 4.631 13 C 0.012 3.988 14 C -0.035 4.035 15 C -0.053 4.053 16 C 0.315 3.685 17 F -0.204 7.204 18 F -0.153 7.153 19 F -0.172 7.172 20 F -0.152 7.152 21 F -0.175 7.175 22 C -0.037 4.037 23 C 0.152 3.848 24 H 0.098 0.902 25 H 0.051 0.949 26 H 0.032 0.968 27 H 0.048 0.952 28 H 0.099 0.901 29 H 0.095 0.905 30 H 0.121 0.879 31 H 0.226 0.774 32 H 0.255 0.745 33 H 0.214 0.786 34 H 0.172 0.828 35 H 0.069 0.931 36 H 0.054 0.946 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.444 -27.282 5.464 29.719 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 -0.168 4.168 2 C -0.142 4.142 3 C 0.321 3.679 4 O -0.652 6.652 5 O -0.657 6.657 6 C -0.140 4.140 7 C -0.001 4.001 8 N -0.842 5.842 9 S 2.811 3.189 10 O -0.964 6.964 11 O -0.920 6.920 12 C -0.715 4.715 13 C -0.006 4.006 14 C -0.052 4.052 15 C -0.070 4.070 16 C 0.309 3.691 17 F -0.204 7.204 18 F -0.152 7.152 19 F -0.170 7.170 20 F -0.150 7.150 21 F -0.173 7.173 22 C -0.056 4.056 23 C 0.027 3.973 24 H 0.117 0.883 25 H 0.070 0.930 26 H 0.051 0.949 27 H 0.067 0.933 28 H 0.118 0.882 29 H 0.113 0.887 30 H 0.139 0.861 31 H 0.242 0.758 32 H 0.271 0.729 33 H 0.231 0.769 34 H 0.189 0.811 35 H 0.088 0.912 36 H 0.072 0.928 Dipole moment (debyes) X Y Z Total from point charges -9.589 -27.473 5.098 29.542 hybrid contribution -1.017 1.895 -1.923 2.886 sum -10.606 -25.578 3.175 27.871 Atomic orbital electron populations 1.21472 0.91499 1.02946 1.00883 1.22630 0.98329 0.96531 0.96726 1.18983 0.78870 0.87808 0.82206 1.90576 1.69595 1.59972 1.45103 1.90602 1.48406 1.81535 1.45156 1.22458 1.00932 0.93609 0.97048 1.22105 1.05154 0.96589 0.76299 1.58494 1.88284 1.18891 1.18533 1.01322 0.73658 0.71787 0.72167 1.93624 1.76083 1.82483 1.44181 1.93623 1.76807 1.49574 1.72044 1.31767 1.27190 1.10661 1.01888 1.22350 0.94725 0.87738 0.95742 1.22565 0.93233 0.97548 0.91856 1.22927 1.06329 0.89274 0.88464 1.27638 0.83705 0.94633 0.63106 2.00000 1.95818 1.54006 1.70577 1.99920 1.97526 1.26645 1.91103 1.99922 1.98808 1.55447 1.62846 1.99921 1.88269 1.78900 1.47940 1.99920 1.74119 1.59642 1.83640 1.21345 0.90388 0.97934 0.95911 1.21643 1.00847 0.78187 0.96616 0.88316 0.92969 0.94921 0.93301 0.88213 0.88722 0.86056 0.75760 0.72921 0.76919 0.81098 0.91245 0.92801 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 681. 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 -0.11 -3.89 8.55 71.98 0.62 -3.27 16 2 C -0.14 -5.88 0.87 -51.54 -0.04 -5.92 16 3 C 0.48 30.12 6.78 71.24 0.48 30.60 16 4 O -0.73 -50.73 17.83 19.05 0.34 -50.39 16 5 O -0.74 -51.98 16.65 19.05 0.32 -51.66 16 6 C -0.10 -3.25 5.90 31.78 0.19 -3.06 16 7 C 0.12 2.43 6.59 86.73 0.57 3.00 16 8 N -1.00 -25.14 3.68 -506.42 -1.87 -27.01 16 9 S 2.72 56.62 5.93 -56.49 -0.34 56.28 16 10 O -0.97 -29.68 16.87 -128.00 -2.16 -31.84 16 11 O -0.93 -17.82 16.87 -128.00 -2.16 -19.98 16 12 C -0.63 -8.04 5.97 22.27 0.13 -7.91 16 13 C 0.01 0.01 9.52 22.27 0.21 0.22 16 14 C -0.04 0.14 10.05 22.27 0.22 0.36 16 15 C -0.05 -0.29 8.62 22.27 0.19 -0.10 16 16 C 0.31 5.84 4.82 22.27 0.11 5.95 16 17 F -0.20 -8.73 16.66 44.97 0.75 -7.98 16 18 F -0.15 -4.51 15.31 44.97 0.69 -3.82 16 19 F -0.17 -6.57 15.30 44.97 0.69 -5.88 16 20 F -0.15 -4.65 15.31 44.97 0.69 -3.97 16 21 F -0.17 -6.35 15.32 44.97 0.69 -5.66 16 22 C -0.04 -0.71 8.10 22.27 0.18 -0.53 16 23 C 0.15 5.82 5.54 86.85 0.48 6.30 16 24 H 0.10 2.24 7.80 -2.39 -0.02 2.22 16 25 H 0.05 1.94 8.07 -2.39 -0.02 1.92 16 26 H 0.03 1.22 8.14 -2.39 -0.02 1.20 16 27 H 0.05 1.79 8.03 -2.39 -0.02 1.77 16 28 H 0.10 2.79 8.05 -2.39 -0.02 2.77 16 29 H 0.09 1.57 8.14 -2.39 -0.02 1.55 16 30 H 0.12 1.08 8.14 -2.39 -0.02 1.06 16 31 H 0.23 -1.50 7.62 -2.91 -0.02 -1.52 16 32 H 0.25 -4.05 8.06 -2.91 -0.02 -4.07 16 33 H 0.21 0.35 7.40 -2.91 -0.02 0.33 16 34 H 0.17 4.22 6.96 -2.91 -0.02 4.20 16 35 H 0.07 2.60 8.05 -2.39 -0.02 2.58 16 36 H 0.05 2.43 7.45 -2.38 -0.02 2.41 16 Total: -1.00 -110.58 338.95 0.72 -109.85 By element: Atomic # 1 Polarization: 16.68 SS G_CDS: -0.26 Total: 16.42 kcal Atomic # 6 Polarization: 22.29 SS G_CDS: 3.34 Total: 25.63 kcal Atomic # 7 Polarization: -25.14 SS G_CDS: -1.87 Total: -27.01 kcal Atomic # 8 Polarization: -150.20 SS G_CDS: -3.66 Total: -153.86 kcal Atomic # 9 Polarization: -30.82 SS G_CDS: 3.50 Total: -27.31 kcal Atomic # 16 Polarization: 56.62 SS G_CDS: -0.34 Total: 56.28 kcal Total: -110.58 0.72 -109.85 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. REAL300010807049.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 281.159 kcal (2) G-P(sol) polarization free energy of solvation -110.575 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 170.584 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.723 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -109.852 kcal (6) G-S(sol) free energy of system = (1) + (5) 171.307 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 32.15 seconds