Wall clock time and date at job start Mon Jan 13 2020 22:28:35 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 1.52997 * 109.47127 * 2 1 4 4 C 1.52996 * 109.47131 * 179.97438 * 3 2 1 5 5 C 1.52992 * 109.47153 * 174.99932 * 4 3 2 6 6 N 1.46502 * 109.47349 * 185.00096 * 5 4 3 7 7 S 1.65601 * 120.00387 * 165.00027 * 6 5 4 8 8 O 1.42096 * 106.40532 * 178.53971 * 7 6 5 9 9 O 1.42105 * 106.40234 * 311.46673 * 7 6 5 10 10 C 1.76205 * 107.21668 * 65.00057 * 7 6 5 11 11 C 1.38209 * 120.00210 * 270.27593 * 10 7 6 12 12 C 1.38252 * 120.00253 * 179.97438 * 11 10 7 13 13 C 1.38218 * 120.00079 * 359.97438 * 12 11 10 14 14 C 1.38257 * 119.99577 * 359.97438 * 13 12 11 15 Xx 1.81000 * 119.99943 * 179.97438 * 14 13 12 16 15 F 9.20966 * 140.22796 * 238.97208 * 4 1 2 17 16 F 1.61004 * 89.99994 * 315.00085 * 15 14 13 18 17 F 1.61001 * 90.00034 * 134.99601 * 15 14 13 19 18 F 1.61003 * 90.00007 * 44.99756 * 15 14 13 20 19 F 1.60997 * 90.00247 * 224.99890 * 15 14 13 21 20 C 1.38217 * 120.00368 * 359.81323 * 14 13 12 22 21 C 1.50698 * 109.47556 * 295.00412 * 4 3 2 23 22 O 1.21927 * 119.99671 * 359.97438 * 22 4 3 24 23 O 1.21922 * 120.00437 * 179.97438 * 22 4 3 25 24 H 1.09001 * 109.47002 * 299.99574 * 1 2 3 26 25 H 1.08993 * 109.46955 * 60.00011 * 1 2 3 27 26 H 1.09000 * 109.47050 * 179.97438 * 1 2 3 28 27 H 1.09001 * 109.46801 * 120.00272 * 2 1 3 29 28 H 1.09001 * 109.46998 * 239.99868 * 2 1 3 30 29 H 1.08996 * 109.46952 * 300.00302 * 3 2 1 31 30 H 1.09001 * 109.46832 * 60.00321 * 3 2 1 32 31 H 1.09007 * 109.46739 * 55.00050 * 4 3 2 33 32 H 1.08999 * 109.47430 * 305.00264 * 5 4 3 34 33 H 1.09003 * 109.47599 * 65.00527 * 5 4 3 35 34 H 0.97006 * 120.00063 * 345.00345 * 6 5 4 36 35 H 1.08000 * 120.00014 * 359.97438 * 11 10 7 37 36 H 1.08000 * 120.00378 * 179.97438 * 12 11 10 38 37 H 1.07996 * 120.00170 * 179.97438 * 13 12 11 39 38 H 1.07992 * 119.99898 * 180.02562 * 21 14 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 2.0401 1.4425 0.0000 4 6 3.5700 1.4425 0.0006 5 6 4.0801 2.8794 -0.1251 6 7 5.5402 2.8707 -0.2446 7 16 6.3368 4.2271 -0.7622 8 8 7.7223 3.9128 -0.7372 9 8 5.6607 4.6677 -1.9319 10 6 6.0876 5.4752 0.4564 11 6 4.9995 6.3225 0.3653 12 6 4.8037 7.3015 1.3217 13 6 5.6958 7.4325 2.3692 14 6 6.7837 6.5842 2.4609 15 9 8.9953 6.9078 5.0518 16 9 7.9618 8.3527 3.6241 17 9 7.9429 5.1597 4.0406 18 9 6.7230 6.8978 4.8622 19 9 9.1818 6.6146 2.8025 20 6 6.9770 5.6027 1.5072 21 6 4.0719 0.8421 1.2885 22 8 3.2793 0.4510 2.1284 23 8 5.2705 0.7476 1.4908 24 1 -0.3633 0.5138 0.8900 25 1 -0.3633 0.5138 -0.8899 26 1 -0.3633 -1.0277 -0.0005 27 1 1.8933 -0.5139 0.8900 28 1 1.8934 -0.5139 -0.8900 29 1 1.6767 1.9563 -0.8899 30 1 1.6767 1.9562 0.8900 31 1 3.9337 0.8529 -0.8410 32 1 3.6458 3.3429 -1.0109 33 1 3.7914 3.4462 0.7601 34 1 6.0404 2.0703 -0.0205 35 1 4.3022 6.2199 -0.4530 36 1 3.9537 7.9638 1.2503 37 1 5.5431 8.1975 3.1161 38 1 7.8266 4.9398 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300007749408.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 22:28:35 Heat of formation + Delta-G solvation = 182.779549 kcal Electronic energy + Delta-G solvation = -34237.926488 eV Core-core repulsion = 28410.105983 eV Total energy + Delta-G solvation = -5827.820505 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 8.77 seconds Orbital eigenvalues (eV) -43.90167 -41.21018 -40.62210 -40.17326 -40.08907 -40.04174 -40.01476 -39.08219 -38.91665 -38.47360 -37.25222 -35.94408 -32.72672 -32.50854 -31.87669 -27.24383 -25.97622 -24.51016 -23.56672 -22.74563 -22.25132 -20.94548 -19.69981 -19.25608 -18.94838 -18.74185 -18.42253 -17.86817 -17.31102 -16.70820 -15.95376 -15.78826 -15.54486 -15.22040 -15.02738 -14.70461 -14.43298 -14.02768 -13.82876 -13.73292 -13.69858 -13.55906 -13.46859 -13.38153 -13.31007 -12.93547 -12.46815 -12.23921 -12.03882 -11.87997 -11.71082 -11.61290 -11.24502 -11.10106 -11.01921 -10.87404 -10.74012 -10.69394 -10.40886 -10.15281 -9.97508 -9.84619 -9.63323 -9.34532 -9.33105 -9.26670 -8.26489 -5.67775 -2.77870 -1.19014 -0.92961 -0.59978 -0.27679 -0.01752 0.70589 1.43340 2.01634 2.13281 2.33431 2.52092 2.95180 3.17488 3.42290 3.54844 3.68915 3.75921 3.82265 3.87740 3.93577 3.96147 4.04184 4.13891 4.19257 4.36126 4.49725 4.53817 4.63226 4.66664 4.80018 4.89492 4.96202 5.28224 5.30995 5.32379 5.42224 5.51309 5.56435 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.012133 B = 0.003384 C = 0.003161 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2307.125345 B = 8271.440622 C = 8857.045919 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.162 4.162 2 C -0.151 4.151 3 C -0.147 4.147 4 C 0.024 3.976 5 C 0.049 3.951 6 N -1.068 6.068 7 S 2.742 3.258 8 O -0.980 6.980 9 O -0.897 6.897 10 C -0.661 4.661 11 C -0.013 4.013 12 C -0.071 4.071 13 C -0.113 4.113 14 C 0.406 3.594 15 F -0.350 7.350 16 F -0.582 7.582 17 F -0.589 7.589 18 F -0.589 7.589 19 F -0.578 7.578 20 C -0.066 4.066 21 C 0.532 3.468 22 O -0.225 6.225 23 O -0.252 6.252 24 H 0.053 0.947 25 H 0.082 0.918 26 H 0.045 0.955 27 H 0.076 0.924 28 H 0.113 0.887 29 H 0.252 0.748 30 H 0.141 0.859 31 H 0.292 0.708 32 H 0.314 0.686 33 H 0.195 0.805 34 H 0.441 0.559 35 H 0.264 0.736 36 H 0.229 0.771 37 H 0.122 0.878 38 H 0.123 0.877 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -47.352 -35.539 -41.019 72.026 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 -0.219 4.219 2 C -0.187 4.187 3 C -0.181 4.181 4 C 0.002 3.998 5 C -0.072 4.072 6 N -0.841 5.841 7 S 2.824 3.176 8 O -0.970 6.970 9 O -0.886 6.886 10 C -0.741 4.741 11 C -0.030 4.030 12 C -0.088 4.088 13 C -0.132 4.132 14 C 0.396 3.604 15 F -0.350 7.350 16 F -0.580 7.580 17 F -0.587 7.587 18 F -0.586 7.586 19 F -0.576 7.576 20 C -0.085 4.085 21 C 0.338 3.662 22 O -0.121 6.121 23 O -0.149 6.149 24 H 0.073 0.927 25 H 0.101 0.899 26 H 0.064 0.936 27 H 0.093 0.907 28 H 0.131 0.869 29 H 0.266 0.734 30 H 0.159 0.841 31 H 0.306 0.694 32 H 0.327 0.673 33 H 0.211 0.789 34 H 0.284 0.716 35 H 0.280 0.720 36 H 0.245 0.755 37 H 0.139 0.861 38 H 0.141 0.859 Dipole moment (debyes) X Y Z Total from point charges -46.766 -35.549 -41.203 71.753 hybrid contribution 2.704 0.330 4.083 4.909 sum -44.062 -35.219 -37.119 67.525 Atomic orbital electron populations 1.21797 0.94465 1.02383 1.03303 1.22200 0.97536 0.95051 1.03933 1.23579 0.82850 1.01621 1.10066 1.27832 1.02454 0.99643 0.69832 1.24483 0.78946 0.95264 1.08457 1.56437 1.16689 1.31663 1.79326 1.01261 0.72424 0.71777 0.72091 1.93684 1.33952 1.83091 1.86286 1.93667 1.74994 1.80769 1.39212 1.31662 1.04111 1.24804 1.13538 1.22158 0.93836 0.89116 0.97889 1.22124 0.97613 1.00459 0.88632 1.22368 0.91218 0.98131 1.01445 1.25076 0.73505 0.97155 0.64620 2.00000 1.82435 1.74143 1.78430 1.99880 1.98822 1.75505 1.83755 1.99875 1.87976 1.73486 1.97324 1.99878 1.73643 1.95136 1.89965 1.99879 1.87852 1.97158 1.72695 1.21027 1.00140 0.96646 0.90678 1.22869 0.87546 0.74289 0.81476 1.91452 1.55382 1.57047 1.08220 1.91537 1.19740 1.56673 1.46941 0.92743 0.89947 0.93596 0.90671 0.86900 0.73403 0.84100 0.69354 0.67322 0.78916 0.71631 0.72037 0.75465 0.86056 0.85877 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 171. 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 -0.16 2.98 9.91 71.98 0.71 3.69 16 2 C -0.15 3.83 5.67 30.60 0.17 4.01 16 3 C -0.15 5.03 4.33 30.59 0.13 5.16 16 4 C 0.02 -0.76 2.43 -11.54 -0.03 -0.78 16 5 C 0.05 -1.29 5.60 86.38 0.48 -0.81 16 6 N -1.07 9.13 5.77 -187.50 -1.08 8.05 16 7 S 2.74 27.30 5.74 -56.49 -0.32 26.98 16 8 O -0.98 -27.13 17.28 -128.00 -2.21 -29.34 16 9 O -0.90 -2.17 16.76 -128.00 -2.15 -4.32 16 10 C -0.66 -16.99 5.95 22.27 0.13 -16.86 16 11 C -0.01 -0.16 9.52 22.27 0.21 0.05 16 12 C -0.07 -1.78 10.05 22.27 0.22 -1.56 16 13 C -0.11 -6.32 8.62 22.27 0.19 -6.13 16 14 C 0.41 30.25 4.82 22.27 0.11 30.35 16 15 F -0.35 -43.32 16.68 44.97 0.75 -42.57 16 16 F -0.58 -65.77 15.32 44.97 0.69 -65.08 16 17 F -0.59 -64.58 15.30 44.97 0.69 -63.89 16 18 F -0.59 -65.09 15.32 44.97 0.69 -64.40 16 19 F -0.58 -65.48 15.31 44.97 0.69 -64.79 16 20 C -0.07 -3.66 8.10 22.27 0.18 -3.48 16 21 C 0.53 -8.14 7.10 71.24 0.51 -7.63 16 22 O -0.22 2.26 14.86 19.03 0.28 2.55 16 23 O -0.25 1.03 15.78 19.05 0.30 1.33 16 24 H 0.05 -0.84 8.14 -2.39 -0.02 -0.85 16 25 H 0.08 -1.73 8.14 -2.39 -0.02 -1.75 16 26 H 0.04 -0.59 8.14 -2.39 -0.02 -0.61 16 27 H 0.08 -1.52 5.94 -2.39 -0.01 -1.54 16 28 H 0.11 -3.33 8.14 -2.39 -0.02 -3.35 16 29 H 0.25 -11.21 8.14 -2.39 -0.02 -11.23 16 30 H 0.14 -4.62 7.95 -2.39 -0.02 -4.64 16 31 H 0.29 -12.30 8.14 -2.38 -0.02 -12.32 16 32 H 0.31 -12.77 7.75 -2.39 -0.02 -12.78 16 33 H 0.20 -5.40 8.14 -2.39 -0.02 -5.42 16 34 H 0.44 -3.62 6.66 -96.74 -0.64 -4.26 16 35 H 0.26 -2.31 7.62 -2.91 -0.02 -2.33 16 36 H 0.23 2.32 8.06 -2.91 -0.02 2.29 16 37 H 0.12 7.93 7.40 -2.91 -0.02 7.91 16 38 H 0.12 8.13 6.96 -2.91 -0.02 8.11 16 Total: -1.00 -332.69 351.56 0.44 -332.26 By element: Atomic # 1 Polarization: -41.87 SS G_CDS: -0.92 Total: -42.79 kcal Atomic # 6 Polarization: 2.99 SS G_CDS: 3.03 Total: 6.02 kcal Atomic # 7 Polarization: 9.13 SS G_CDS: -1.08 Total: 8.05 kcal Atomic # 8 Polarization: -26.01 SS G_CDS: -3.77 Total: -29.78 kcal Atomic # 9 Polarization: -304.24 SS G_CDS: 3.50 Total: -300.73 kcal Atomic # 16 Polarization: 27.30 SS G_CDS: -0.32 Total: 26.98 kcal Total: -332.69 0.44 -332.26 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. REAL300007749408.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 515.038 kcal (2) G-P(sol) polarization free energy of solvation -332.694 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 182.344 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.436 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -332.259 kcal (6) G-S(sol) free energy of system = (1) + (5) 182.780 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.77 seconds