Wall clock time and date at job start Mon Jan 13 2020 19:14:08 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 C 2 2 N 1.46506 * 1 3 3 C 1.46496 * 119.99759 * 2 1 4 4 C 1.50695 * 109.47390 * 89.99689 * 3 2 1 5 5 C 1.38213 * 120.00149 * 270.26933 * 4 3 2 6 6 C 1.38257 * 119.99889 * 179.97438 * 5 4 3 7 7 C 1.38207 * 120.00295 * 359.97438 * 6 5 4 8 8 C 1.38256 * 120.00214 * 359.96893 * 7 6 5 9 Xx 1.80998 * 120.00478 * 179.97438 * 8 7 6 10 9 F 7.25612 * 136.05760 * 81.64243 * 2 1 3 11 10 F 1.61000 * 90.00072 * 315.00820 * 9 8 7 12 11 F 1.60997 * 90.00092 * 135.00527 * 9 8 7 13 12 F 1.61001 * 89.99597 * 45.00523 * 9 8 7 14 13 F 1.61001 * 90.00403 * 225.00523 * 9 8 7 15 14 C 1.38214 * 119.99664 * 359.82467 * 8 7 6 16 15 C 1.34771 * 120.00084 * 179.97438 * 2 1 3 17 16 O 1.21283 * 120.00062 * 180.02562 * 16 2 1 18 17 C 1.50700 * 120.00216 * 0.02562 * 16 2 1 19 18 C 1.52999 * 109.47172 * 179.97438 * 18 16 2 20 19 S 1.81404 * 109.46893 * 180.02562 * 19 18 16 21 20 C 1.81403 * 102.99907 * 180.02562 * 20 19 18 22 21 C 1.50696 * 109.47373 * 179.97438 * 21 20 19 23 22 O 1.21925 * 119.99590 * 0.02562 * 22 21 20 24 23 O 1.21920 * 120.00602 * 179.97438 * 22 21 20 25 24 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 26 25 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 27 26 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 28 27 H 1.09001 * 109.47057 * 210.00204 * 3 2 1 29 28 H 1.08999 * 109.47333 * 329.99764 * 3 2 1 30 29 H 1.08000 * 119.99799 * 359.97438 * 5 4 3 31 30 H 1.08005 * 120.00005 * 179.97438 * 6 5 4 32 31 H 1.08005 * 120.00576 * 179.97438 * 7 6 5 33 32 H 1.08005 * 120.00179 * 179.97438 * 15 8 7 34 33 H 1.09000 * 109.47357 * 300.00116 * 18 16 2 35 34 H 1.08998 * 109.46869 * 60.00030 * 18 16 2 36 35 H 1.09000 * 109.47535 * 299.99991 * 19 18 16 37 36 H 1.08998 * 109.47172 * 60.00248 * 19 18 16 38 37 H 1.08999 * 109.47205 * 300.00366 * 21 20 19 39 38 H 1.09003 * 109.46764 * 59.99816 * 21 20 19 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 7 1.4651 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4486 1.7038 1.4207 5 6 1.5245 2.4972 2.0741 6 6 1.7547 2.8960 3.3778 7 6 2.9085 2.5008 4.0278 8 6 3.8324 1.7062 3.3747 9 9 6.6897 0.7319 4.9818 10 9 5.5469 2.6886 4.7760 11 9 5.1409 -0.3101 3.6756 12 9 4.4817 0.8253 5.5358 13 9 6.2061 1.5532 2.9157 14 6 3.6003 1.3041 2.0729 15 6 2.1389 -1.1671 0.0005 16 8 3.3518 -1.1671 0.0010 17 6 1.3855 -2.4723 0.0005 18 6 2.3798 -3.6352 0.0005 19 16 1.4728 -5.2062 -0.0002 20 6 2.7995 -6.4433 0.0006 21 6 2.1980 -7.8250 0.0007 22 8 0.9865 -7.9624 -0.0002 23 8 2.9227 -8.8055 0.0008 24 1 -0.3633 -0.0001 -1.0277 25 1 -0.3633 -0.8900 0.5139 26 1 -0.3634 0.8900 0.5138 27 1 3.1499 1.1384 -0.5139 28 1 1.6084 2.0284 -0.5139 29 1 0.6226 2.8057 1.5663 30 1 1.0328 3.5163 3.8882 31 1 3.0886 2.8126 5.0461 32 1 4.3222 0.6837 1.5625 33 1 0.7585 -2.5299 0.8903 34 1 0.7592 -2.5302 -0.8897 35 1 3.0065 -3.5775 -0.8894 36 1 3.0064 -3.5774 0.8905 37 1 3.4163 -6.3152 -0.8888 38 1 3.4150 -6.3153 0.8911 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300005947760.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 19:14:08 Heat of formation + Delta-G solvation = 196.831810 kcal Electronic energy + Delta-G solvation = -32120.806998 eV Core-core repulsion = 26484.051896 eV Total energy + Delta-G solvation = -5636.755101 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 360.083 amu Computer time = 15.44 seconds Orbital eigenvalues (eV) -44.41708 -44.29126 -44.19492 -44.11226 -43.61009 -41.58777 -40.52284 -39.70157 -36.86057 -35.09292 -34.33786 -33.08955 -32.38099 -30.49908 -28.64535 -27.39285 -25.15275 -23.87253 -22.70709 -20.63385 -20.08261 -18.43778 -18.19186 -17.33595 -17.21466 -17.06734 -16.84674 -16.55206 -16.48043 -16.00754 -15.70845 -15.41559 -15.23479 -15.17456 -15.02778 -14.82295 -14.71389 -14.57370 -14.35204 -14.19652 -14.17355 -13.93242 -13.89912 -13.78766 -13.72558 -13.63887 -13.61785 -13.56556 -13.30224 -13.25987 -13.17914 -12.79762 -12.61442 -12.39421 -12.29519 -11.92793 -11.50631 -11.10807 -10.96073 -10.73541 -10.56396 -10.45166 -10.44774 -9.92522 -9.80990 -8.66189 -5.29728 -4.85112 -3.05307 -0.66558 -0.47596 0.59721 1.50319 1.66181 1.80235 2.25052 2.70596 2.78434 2.99225 3.42441 3.52818 3.61422 3.69871 3.76617 3.87109 3.93599 3.94479 4.27047 4.28134 4.37683 4.41928 4.43591 4.50266 4.59985 4.65365 4.70328 4.77615 4.83391 4.91927 4.94933 5.15525 5.20038 5.48986 6.21056 7.06710 7.74586 8.08306 Molecular weight = 360.08amu Principal moments of inertia in cm(-1) A = 0.010556 B = 0.002769 C = 0.002356 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2651.926183 B =10111.008856 C =11881.487486 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.060 3.940 2 N -0.607 5.607 3 C 0.149 3.851 4 C -0.051 4.051 5 C -0.057 4.057 6 C -0.032 4.032 7 C -0.115 4.115 8 C 0.317 3.683 9 F -0.217 7.217 10 F -0.152 7.152 11 F -0.173 7.173 12 F -0.161 7.161 13 F -0.169 7.169 14 C -0.119 4.119 15 C 0.517 3.483 16 O -0.575 6.575 17 C -0.112 4.112 18 C -0.084 4.084 19 S -0.220 6.220 20 C -0.143 4.143 21 C 0.489 3.511 22 O -0.702 6.702 23 O -0.731 6.731 24 H 0.078 0.922 25 H 0.075 0.925 26 H 0.117 0.883 27 H 0.081 0.919 28 H 0.167 0.833 29 H 0.227 0.773 30 H 0.234 0.766 31 H 0.188 0.812 32 H 0.151 0.849 33 H 0.120 0.880 34 H 0.125 0.875 35 H 0.077 0.923 36 H 0.067 0.933 37 H 0.093 0.907 38 H 0.088 0.912 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -12.826 43.178 1.363 45.063 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 -0.081 4.081 2 N -0.339 5.339 3 C 0.027 3.973 4 C -0.053 4.053 5 C -0.075 4.075 6 C -0.049 4.049 7 C -0.132 4.132 8 C 0.313 3.687 9 F -0.217 7.217 10 F -0.151 7.151 11 F -0.172 7.172 12 F -0.160 7.160 13 F -0.168 7.168 14 C -0.138 4.138 15 C 0.304 3.696 16 O -0.454 6.454 17 C -0.152 4.152 18 C -0.233 4.233 19 S 0.006 5.994 20 C -0.293 4.293 21 C 0.327 3.673 22 O -0.618 6.618 23 O -0.650 6.650 24 H 0.097 0.903 25 H 0.093 0.907 26 H 0.136 0.864 27 H 0.100 0.900 28 H 0.185 0.815 29 H 0.243 0.757 30 H 0.250 0.750 31 H 0.205 0.795 32 H 0.168 0.832 33 H 0.138 0.862 34 H 0.143 0.857 35 H 0.096 0.904 36 H 0.086 0.914 37 H 0.112 0.888 38 H 0.107 0.893 Dipole moment (debyes) X Y Z Total from point charges -13.510 42.608 1.306 44.717 hybrid contribution 3.901 -1.169 0.905 4.171 sum -9.609 41.439 2.212 42.596 Atomic orbital electron populations 1.22347 0.75589 1.05871 1.04309 1.47947 1.09013 1.04000 1.72949 1.20787 1.00454 0.86615 0.89406 1.20860 0.88637 0.97557 0.98206 1.22434 0.99503 0.91512 0.94011 1.22263 0.90764 0.97748 0.94107 1.22509 0.89342 0.95705 1.05646 1.27997 0.54002 1.02530 0.84144 2.00000 1.84758 1.46178 1.90779 1.99918 1.97091 1.23202 1.94895 1.99924 1.72547 1.44836 1.99883 1.99921 1.58855 1.72723 1.84509 1.99918 1.91089 1.59180 1.66600 1.22022 1.00109 1.01618 0.90025 1.20784 0.87428 0.86456 0.74909 1.90748 1.15986 1.87900 1.50778 1.21344 0.97892 0.88593 1.07386 1.23177 1.00974 0.94286 1.04844 1.86818 1.15553 0.99001 1.98075 1.24388 1.00707 0.99178 1.05068 1.18400 0.86097 0.87209 0.75623 1.90601 1.19878 1.89520 1.61824 1.90622 1.67292 1.43033 1.64092 0.90333 0.90673 0.86426 0.90041 0.81543 0.75699 0.74960 0.79474 0.83188 0.86191 0.85657 0.90434 0.91408 0.88827 0.89343 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 302. 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 0.06 -0.13 10.24 127.77 1.31 1.17 16 2 N -0.61 -3.85 2.86 -851.13 -2.43 -6.28 16 3 C 0.15 0.27 5.53 85.63 0.47 0.74 16 4 C -0.05 -0.12 5.46 -19.87 -0.11 -0.23 16 5 C -0.06 0.47 9.70 22.27 0.22 0.69 16 6 C -0.03 0.23 10.05 22.27 0.22 0.46 16 7 C -0.11 -0.58 8.62 22.27 0.19 -0.39 16 8 C 0.32 5.39 4.82 22.27 0.11 5.50 16 9 F -0.22 -9.61 16.66 44.97 0.75 -8.86 16 10 F -0.15 -4.63 15.31 44.97 0.69 -3.94 16 11 F -0.17 -6.83 15.31 44.97 0.69 -6.14 16 12 F -0.16 -5.28 15.32 44.97 0.69 -4.59 16 13 F -0.17 -6.04 15.31 44.97 0.69 -5.35 16 14 C -0.12 -1.72 8.28 22.27 0.18 -1.54 16 15 C 0.52 9.55 7.67 87.66 0.67 10.22 16 16 O -0.57 -16.29 15.10 -3.04 -0.05 -16.34 16 17 C -0.11 -2.23 4.26 29.85 0.13 -2.10 16 18 C -0.08 -2.67 5.23 71.98 0.38 -2.29 16 19 S -0.22 -9.61 20.87 -56.49 -1.18 -10.79 16 20 C -0.14 -7.61 6.50 71.23 0.46 -7.15 16 21 C 0.49 33.74 8.07 71.23 0.58 34.31 16 22 O -0.70 -51.43 16.76 19.04 0.32 -51.11 16 23 O -0.73 -55.28 18.00 19.06 0.34 -54.94 16 24 H 0.08 -0.28 8.14 -2.39 -0.02 -0.29 16 25 H 0.07 0.01 6.44 -2.38 -0.02 -0.01 16 26 H 0.12 -1.28 8.06 -2.39 -0.02 -1.30 16 27 H 0.08 0.68 7.37 -2.39 -0.02 0.66 16 28 H 0.17 -1.53 8.02 -2.39 -0.02 -1.55 16 29 H 0.23 -4.33 8.05 -2.91 -0.02 -4.36 16 30 H 0.23 -3.98 8.06 -2.91 -0.02 -4.01 16 31 H 0.19 0.81 7.40 -2.91 -0.02 0.79 16 32 H 0.15 3.44 6.93 -2.91 -0.02 3.42 16 33 H 0.12 2.01 7.40 -2.39 -0.02 1.99 16 34 H 0.13 2.00 8.11 -2.39 -0.02 1.98 16 35 H 0.08 2.53 8.10 -2.39 -0.02 2.51 16 36 H 0.07 2.34 8.10 -2.39 -0.02 2.32 16 37 H 0.09 4.61 8.14 -2.39 -0.02 4.59 16 38 H 0.09 4.45 8.14 -2.39 -0.02 4.43 16 Total: -1.00 -122.79 362.39 5.03 -117.76 By element: Atomic # 1 Polarization: 11.48 SS G_CDS: -0.29 Total: 11.19 kcal Atomic # 6 Polarization: 34.58 SS G_CDS: 4.81 Total: 39.39 kcal Atomic # 7 Polarization: -3.85 SS G_CDS: -2.43 Total: -6.28 kcal Atomic # 8 Polarization: -123.00 SS G_CDS: 0.62 Total: -122.38 kcal Atomic # 9 Polarization: -32.39 SS G_CDS: 3.50 Total: -28.89 kcal Atomic # 16 Polarization: -9.61 SS G_CDS: -1.18 Total: -10.79 kcal Total: -122.79 5.03 -117.76 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. REAL300005947760.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 314.596 kcal (2) G-P(sol) polarization free energy of solvation -122.791 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 191.805 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 5.027 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -117.765 kcal (6) G-S(sol) free energy of system = (1) + (5) 196.832 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.44 seconds