Wall clock time and date at job start Mon Jan 13 2020 21:18:41 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 C 1.53302 * 109.51141 * 245.25267 * 4 2 1 6 6 N 1.47154 * 108.38509 * 172.22219 * 5 4 2 7 7 S 1.65595 * 120.98130 * 129.48676 * 6 5 4 8 8 O 1.42105 * 106.40324 * 203.54066 * 7 6 5 9 9 O 1.42096 * 106.40161 * 336.45852 * 7 6 5 10 10 C 1.76202 * 107.21839 * 90.00263 * 7 6 5 11 11 C 1.38205 * 119.99679 * 270.27124 * 10 7 6 12 12 C 1.38262 * 120.00001 * 179.97438 * 11 10 7 13 13 C 1.38216 * 119.99886 * 359.97438 * 12 11 10 14 14 C 1.38255 * 119.99539 * 359.97438 * 13 12 11 15 Xx 1.81004 * 119.99665 * 179.97438 * 14 13 12 16 15 F 9.79902 * 127.18060 * 118.09516 * 4 1 2 17 16 F 1.61008 * 89.99989 * 315.00080 * 15 14 13 18 17 F 1.60995 * 90.00136 * 135.00040 * 15 14 13 19 18 F 1.61000 * 89.99962 * 45.00079 * 15 14 13 20 19 F 1.60999 * 90.00162 * 225.00565 * 15 14 13 21 20 C 1.38206 * 120.00583 * 359.81706 * 14 13 12 22 21 C 1.47154 * 118.03396 * 309.46724 * 6 5 4 23 22 C 1.53293 * 108.38953 * 50.53405 * 22 6 5 24 23 O 1.42963 * 109.22224 * 307.69800 * 23 22 6 25 24 H 1.09000 * 109.52049 * 125.10101 * 4 2 1 26 25 H 1.08995 * 109.68379 * 291.94530 * 5 4 2 27 26 H 1.09004 * 109.68002 * 52.50223 * 5 4 2 28 27 H 1.07999 * 120.00492 * 359.97438 * 11 10 7 29 28 H 1.08001 * 120.00029 * 179.97438 * 12 11 10 30 29 H 1.07995 * 119.99839 * 179.97438 * 13 12 11 31 30 H 1.08006 * 120.00469 * 179.97438 * 21 14 13 32 31 H 1.09004 * 109.68415 * 170.25830 * 22 6 5 33 32 H 1.09004 * 109.68218 * 290.80958 * 22 6 5 34 33 H 1.09004 * 109.51231 * 67.61592 * 23 22 6 35 34 H 1.08997 * 109.51516 * 187.77158 * 23 22 6 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 6 2.7527 -1.4397 1.3191 6 7 3.3248 -2.7940 1.3822 7 16 4.9293 -3.0267 1.7195 8 8 5.2730 -4.2953 1.1793 9 8 5.5935 -1.8231 1.3600 10 6 5.0784 -3.1740 3.4690 11 6 5.2848 -2.0471 4.2422 12 6 5.4013 -2.1626 5.6150 13 6 5.3108 -3.4048 6.2142 14 6 5.1033 -4.5318 5.4408 15 9 4.8834 -7.6061 6.9231 16 9 6.2656 -5.8112 7.1381 17 9 3.7056 -6.5062 5.3128 18 9 4.0146 -5.5445 7.3533 19 9 5.9566 -6.7729 5.0976 20 6 4.9826 -4.4159 4.0689 21 6 2.4289 -3.9354 1.1371 22 6 1.6649 -3.6791 -0.1669 23 8 1.0491 -2.3904 -0.1061 24 1 2.6665 -1.3289 -0.8343 25 1 3.5537 -0.7011 1.3477 26 1 2.0802 -1.2856 2.1630 27 1 5.3551 -1.0764 3.7741 28 1 5.5630 -1.2821 6.2192 29 1 5.4023 -3.4950 7.2865 30 1 4.8209 -5.2964 3.4647 31 1 3.0156 -4.8495 1.0452 32 1 1.7239 -4.0325 1.9627 33 1 2.3580 -3.7121 -1.0075 34 1 0.8983 -4.4432 -0.2959 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300007641593.mol2 35 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 21:18:41 Heat of formation + Delta-G solvation = 137.082144 kcal Electronic energy + Delta-G solvation = -34319.654663 eV Core-core repulsion = 28354.019476 eV Total energy + Delta-G solvation = -5965.635188 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 364.051 amu Computer time = 42.48 seconds Orbital eigenvalues (eV) -44.43663 -44.28930 -44.24274 -44.14683 -43.62164 -41.21031 -40.71779 -38.97266 -38.75709 -37.32454 -36.01278 -34.86803 -33.37882 -32.69287 -32.42422 -28.38710 -25.76847 -25.19671 -24.20786 -23.02730 -20.55982 -20.30911 -19.32567 -18.91948 -17.88447 -17.78252 -17.46557 -16.95940 -16.82996 -16.40608 -15.85979 -15.76590 -15.59622 -15.34856 -15.34384 -15.10174 -15.07819 -14.93880 -14.82054 -14.42219 -14.31198 -14.27598 -14.21408 -14.13831 -14.06287 -13.96010 -13.78049 -13.74282 -13.66837 -13.66632 -13.51330 -13.43983 -12.96220 -12.58697 -12.52524 -12.36094 -12.00334 -11.70233 -11.44531 -11.43538 -11.32826 -11.05346 -10.40278 -10.29133 -10.07510 -9.55875 -5.31324 -4.85006 -3.41582 -1.35512 -1.06435 -0.90472 1.27931 1.62079 2.27136 2.42131 2.57942 2.83972 2.89344 3.02514 3.14478 3.29384 3.44306 3.46211 3.83884 3.93897 4.01034 4.05458 4.09848 4.24049 4.31043 4.37425 4.40024 4.44494 4.59233 4.73965 4.82657 4.90413 4.96164 5.16042 6.26030 7.90664 8.29319 Molecular weight = 364.05amu Principal moments of inertia in cm(-1) A = 0.015463 B = 0.003392 C = 0.003284 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1810.359583 B = 8252.572908 C = 8523.926040 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.715 6.715 2 C 0.487 3.513 3 O -0.719 6.719 4 C 0.026 3.974 5 C 0.117 3.883 6 N -0.992 5.992 7 S 2.704 3.296 8 O -0.954 6.954 9 O -0.945 6.945 10 C -0.627 4.627 11 C 0.002 3.998 12 C -0.037 4.037 13 C -0.049 4.049 14 C 0.314 3.686 15 F -0.205 7.205 16 F -0.156 7.156 17 F -0.162 7.162 18 F -0.153 7.153 19 F -0.167 7.167 20 C -0.025 4.025 21 C 0.075 3.925 22 C 0.032 3.968 23 O -0.379 6.379 24 H 0.064 0.936 25 H 0.116 0.884 26 H 0.086 0.914 27 H 0.209 0.791 28 H 0.247 0.753 29 H 0.211 0.789 30 H 0.186 0.814 31 H 0.127 0.873 32 H 0.098 0.902 33 H 0.057 0.943 34 H 0.131 0.869 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.732 -6.896 13.360 20.362 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 -0.631 6.631 2 C 0.324 3.676 3 O -0.637 6.637 4 C -0.036 4.036 5 C -0.009 4.009 6 N -0.831 5.831 7 S 2.793 3.207 8 O -0.944 6.944 9 O -0.936 6.936 10 C -0.711 4.711 11 C -0.017 4.017 12 C -0.054 4.054 13 C -0.067 4.067 14 C 0.308 3.692 15 F -0.205 7.205 16 F -0.155 7.155 17 F -0.161 7.161 18 F -0.152 7.152 19 F -0.166 7.166 20 C -0.043 4.043 21 C -0.049 4.049 22 C -0.046 4.046 23 O -0.298 6.298 24 H 0.081 0.919 25 H 0.134 0.866 26 H 0.104 0.896 27 H 0.226 0.774 28 H 0.263 0.737 29 H 0.227 0.773 30 H 0.203 0.797 31 H 0.145 0.855 32 H 0.116 0.884 33 H 0.075 0.925 34 H 0.149 0.851 Dipole moment (debyes) X Y Z Total from point charges 14.006 -6.551 12.762 20.049 hybrid contribution -0.204 -1.850 0.899 2.067 sum 13.802 -8.401 13.661 21.159 Atomic orbital electron populations 1.90623 1.19842 1.90988 1.61683 1.18639 0.86206 0.87022 0.75761 1.90652 1.74312 1.35021 1.63764 1.23331 0.92468 0.89749 0.98009 1.21793 0.99213 0.82179 0.97683 1.57738 1.27901 1.12968 1.84541 1.01930 0.71849 0.73336 0.73586 1.93609 1.81620 1.42842 1.76345 1.93647 1.71995 1.46940 1.80993 1.31652 1.17286 0.94688 1.27503 1.22253 0.85091 0.99338 0.94983 1.22434 0.95721 0.93343 0.93909 1.22730 0.93259 0.84436 1.06242 1.27552 1.13527 0.43695 0.84446 2.00000 1.98640 1.88435 1.33456 1.99918 1.86573 1.73952 1.55056 1.99920 1.88477 1.96245 1.31444 1.99918 1.98444 1.68648 1.48148 1.99921 1.98016 1.94237 1.24406 1.21252 0.93481 0.98928 0.90670 1.22508 0.94514 0.88116 0.99798 1.23282 0.98925 0.85879 0.96561 1.88150 1.32947 1.14339 1.94351 0.91867 0.86591 0.89552 0.77444 0.73713 0.77279 0.79716 0.85459 0.88390 0.92487 0.85082 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 888. 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 -0.72 -50.06 17.41 25.14 0.44 -49.62 16 2 C 0.49 30.17 7.41 71.23 0.53 30.70 16 3 O -0.72 -47.78 17.96 19.04 0.34 -47.44 16 4 C 0.03 1.21 3.27 29.95 0.10 1.31 16 5 C 0.12 3.87 5.95 86.36 0.51 4.38 16 6 N -0.99 -24.18 3.34 -511.59 -1.71 -25.89 16 7 S 2.70 55.10 5.75 -56.49 -0.32 54.78 16 8 O -0.95 -22.78 15.90 -128.00 -2.04 -24.82 16 9 O -0.95 -23.34 15.91 -128.00 -2.04 -25.38 16 10 C -0.63 -7.87 5.97 22.27 0.13 -7.74 16 11 C 0.00 0.01 9.52 22.27 0.21 0.22 16 12 C -0.04 0.03 10.05 22.27 0.22 0.26 16 13 C -0.05 -0.28 8.62 22.27 0.19 -0.09 16 14 C 0.31 4.94 4.82 22.27 0.11 5.05 16 15 F -0.21 -7.83 16.66 44.97 0.75 -7.08 16 16 F -0.16 -4.23 15.31 44.97 0.69 -3.54 16 17 F -0.16 -4.97 15.31 44.97 0.69 -4.28 16 18 F -0.15 -4.19 15.32 44.97 0.69 -3.51 16 19 F -0.17 -5.18 15.31 44.97 0.69 -4.49 16 20 C -0.02 -0.37 8.10 22.27 0.18 -0.19 16 21 C 0.08 1.64 6.71 86.35 0.58 2.22 16 22 C 0.03 0.88 6.98 72.08 0.50 1.39 16 23 O -0.38 -16.32 9.92 -130.08 -1.29 -17.62 16 24 H 0.06 2.80 8.14 -2.39 -0.02 2.78 16 25 H 0.12 3.65 6.94 -2.39 -0.02 3.63 16 26 H 0.09 2.75 8.14 -2.39 -0.02 2.73 16 27 H 0.21 0.30 7.62 -2.91 -0.02 0.28 16 28 H 0.25 -2.79 8.06 -2.91 -0.02 -2.81 16 29 H 0.21 0.38 7.40 -2.91 -0.02 0.36 16 30 H 0.19 3.01 6.96 -2.91 -0.02 2.99 16 31 H 0.13 2.10 6.95 -2.38 -0.02 2.09 16 32 H 0.10 1.87 8.14 -2.39 -0.02 1.85 16 33 H 0.06 1.52 8.14 -2.39 -0.02 1.50 16 34 H 0.13 2.88 8.14 -2.39 -0.02 2.86 16 Total: -1.00 -103.07 326.14 -0.06 -103.13 By element: Atomic # 1 Polarization: 18.46 SS G_CDS: -0.22 Total: 18.24 kcal Atomic # 6 Polarization: 34.24 SS G_CDS: 3.27 Total: 37.51 kcal Atomic # 7 Polarization: -24.18 SS G_CDS: -1.71 Total: -25.89 kcal Atomic # 8 Polarization: -160.29 SS G_CDS: -4.58 Total: -164.87 kcal Atomic # 9 Polarization: -26.40 SS G_CDS: 3.50 Total: -22.90 kcal Atomic # 16 Polarization: 55.10 SS G_CDS: -0.32 Total: 54.78 kcal Total: -103.07 -0.06 -103.13 kcal The number of atoms in the molecule is 34 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. REAL300007641593.mol2 35 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 240.217 kcal (2) G-P(sol) polarization free energy of solvation -103.075 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 137.142 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.060 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -103.135 kcal (6) G-S(sol) free energy of system = (1) + (5) 137.082 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 42.48 seconds