Wall clock time and date at job start Wed Jan 15 2020 10:31:27 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 1.50699 * 109.46866 * 2 1 4 4 C 1.35234 * 125.48937 * 90.28071 * 3 2 1 5 5 C 1.50704 * 126.39204 * 359.97438 * 4 3 2 6 6 N 1.46901 * 109.47349 * 80.00027 * 5 4 3 7 7 C 1.46904 * 111.00005 * 66.04073 * 6 5 4 8 8 C 1.46897 * 111.00112 * 189.99587 * 6 5 4 9 9 C 1.50697 * 109.46922 * 169.99547 * 8 6 5 10 10 C 1.38215 * 120.00409 * 270.27069 * 9 8 6 11 11 C 1.38249 * 120.00035 * 180.02562 * 10 9 8 12 12 C 1.38214 * 120.00378 * 359.97438 * 11 10 9 13 13 C 1.38260 * 119.99928 * 359.97106 * 12 11 10 14 Xx 1.80998 * 120.00147 * 179.97438 * 13 12 11 15 14 F 9.39849 * 122.52453 * 306.71181 * 4 1 2 16 15 F 1.61004 * 89.99844 * 315.00207 * 14 13 12 17 16 F 1.60995 * 89.99761 * 135.00217 * 14 13 12 18 17 F 1.61004 * 89.99967 * 44.99950 * 14 13 12 19 18 F 1.60999 * 89.99938 * 225.00240 * 14 13 12 20 19 C 1.38214 * 119.99616 * 359.81914 * 13 12 11 21 20 C 1.40192 * 107.20779 * 179.97438 * 4 3 2 22 21 C 1.37828 * 106.53477 * 0.02562 * 21 4 3 23 22 C 1.46128 * 126.09835 * 180.02562 * 22 21 4 24 23 O 1.22493 * 119.99841 * 359.97438 * 23 22 21 25 24 O 1.22490 * 119.99704 * 179.97438 * 23 22 21 26 25 O 1.33826 * 125.48844 * 269.97456 * 3 2 1 27 26 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 28 27 H 1.08993 * 109.46955 * 300.00219 * 1 2 3 29 28 H 1.09000 * 109.47050 * 60.00048 * 1 2 3 30 29 H 1.09000 * 109.47050 * 119.99952 * 2 1 3 31 30 H 1.09001 * 109.46801 * 240.00064 * 2 1 3 32 31 H 1.09005 * 109.46759 * 199.99672 * 5 4 3 33 32 H 1.08999 * 109.47012 * 319.99644 * 5 4 3 34 33 H 1.08999 * 109.46950 * 60.00360 * 7 6 5 35 34 H 1.08998 * 109.46657 * 180.02562 * 7 6 5 36 35 H 1.08998 * 109.47096 * 299.99920 * 7 6 5 37 36 H 1.08993 * 109.47028 * 290.00132 * 8 6 5 38 37 H 1.09000 * 109.46743 * 49.99855 * 8 6 5 39 38 H 1.08004 * 119.99605 * 359.97438 * 10 9 8 40 39 H 1.08007 * 119.99975 * 179.97438 * 11 10 9 41 40 H 1.08002 * 120.00126 * 179.97438 * 12 11 10 42 41 H 1.07995 * 119.99969 * 180.02562 * 20 13 12 43 42 H 1.08000 * 126.72891 * 179.97438 * 21 4 3 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 2.0323 1.4208 0.0000 4 6 2.2991 2.1592 1.1011 5 6 2.1490 1.7152 2.5334 6 7 3.3094 0.9005 2.9177 7 6 4.5379 1.7060 2.9284 8 6 3.0917 0.2552 4.2193 9 6 4.1813 -0.7560 4.4670 10 6 4.0202 -2.0626 4.0462 11 6 5.0196 -2.9903 4.2740 12 6 6.1800 -2.6111 4.9221 13 6 6.3416 -1.3038 5.3420 14 9 9.2136 -0.3649 6.9449 15 9 7.7853 -2.1332 7.1016 16 9 7.9365 0.5184 5.2810 17 9 8.7327 -1.6070 5.0992 18 9 6.9891 -0.0078 7.2834 19 6 5.3443 -0.3754 5.1104 20 6 2.7413 3.4148 0.6613 21 6 2.7207 3.3775 -0.7163 22 6 3.1020 4.4666 -1.6128 23 8 3.4829 5.5353 -1.1509 24 8 3.0408 4.3109 -2.8262 25 8 2.2917 2.1532 -1.0897 26 1 -0.3633 -1.0277 -0.0005 27 1 -0.3633 0.5138 0.8899 28 1 -0.3633 0.5138 -0.8900 29 1 1.8934 -0.5138 0.8900 30 1 1.8933 -0.5138 -0.8900 31 1 2.0890 2.5903 3.1806 32 1 1.2394 1.1237 2.6370 33 1 4.4313 2.5217 3.6435 34 1 5.3813 1.0783 3.2157 35 1 4.7124 2.1155 1.9334 36 1 3.1099 1.0091 5.0062 37 1 2.1239 -0.2462 4.2188 38 1 3.1133 -2.3590 3.5402 39 1 4.8936 -4.0115 3.9455 40 1 6.9605 -3.3360 5.1004 41 1 5.4707 0.6459 5.4381 42 1 3.0388 4.2481 1.2806 RHF calculation, no. of doubly occupied orbitals= 70 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). 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 REAL300010613810.mol2 43 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 10:31:27 Heat of formation + Delta-G solvation = 248.295796 kcal Electronic energy + Delta-G solvation = -35698.570278 eV Core-core repulsion = 29846.668435 eV Total energy + Delta-G solvation = -5851.901842 eV No. of doubly occupied orbitals = 70 Molecular weight (most abundant/longest-lived isotopes) = 366.127 amu Computer time = 23.74 seconds Orbital eigenvalues (eV) -44.60838 -44.33440 -43.82108 -43.72276 -43.63926 -43.45771 -41.22159 -39.53702 -38.50518 -35.39177 -35.01748 -34.06639 -32.80862 -32.33912 -29.97980 -28.49132 -27.65891 -25.15502 -24.05029 -23.84347 -22.54909 -21.87695 -21.64420 -19.75324 -18.11705 -17.84171 -17.40133 -17.14596 -16.62154 -16.37257 -16.23826 -15.93181 -15.80788 -15.39437 -15.33898 -15.27286 -15.12005 -14.98724 -14.87520 -14.76813 -14.32238 -14.25854 -14.17662 -14.02456 -14.00224 -13.95238 -13.90372 -13.50547 -13.43736 -13.32013 -13.20855 -13.18452 -13.07335 -12.91913 -12.70824 -12.59655 -12.50210 -12.38841 -12.14438 -12.08876 -11.73465 -11.11870 -10.71075 -10.70287 -10.62391 -10.58400 -10.48648 -10.27259 -9.41020 -9.13689 -5.27443 -4.85709 -2.92313 -0.55502 -0.39102 0.46434 1.43916 2.03228 2.10692 2.77385 2.99294 3.16226 3.23190 3.50357 3.59606 3.76492 3.76914 3.85821 3.93627 4.00542 4.29568 4.31899 4.33516 4.38865 4.46472 4.49808 4.55011 4.62692 4.68959 4.73944 4.78889 4.86378 4.88535 5.00206 5.06287 5.08582 5.15008 5.18369 5.24272 5.26058 5.48281 5.73602 5.86824 6.02671 6.25056 7.52497 7.99075 Molecular weight = 366.13amu Principal moments of inertia in cm(-1) A = 0.012503 B = 0.002571 C = 0.002311 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2239.013471 B =10887.950012 C =12111.283956 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.146 4.146 2 C -0.036 4.036 3 C 0.011 3.989 4 C -0.182 4.182 5 C 0.140 3.860 6 N -0.526 5.526 7 C 0.017 3.983 8 C 0.085 3.915 9 C -0.019 4.019 10 C -0.058 4.058 11 C -0.034 4.034 12 C -0.119 4.119 13 C 0.341 3.659 14 F -0.080 7.080 15 F -0.240 7.240 16 F -0.231 7.231 17 F -0.118 7.118 18 F -0.213 7.213 19 C -0.127 4.127 20 C -0.153 4.153 21 C -0.123 4.123 22 C 0.542 3.458 23 O -0.701 6.701 24 O -0.720 6.720 25 O -0.179 6.179 26 H 0.099 0.901 27 H 0.069 0.931 28 H 0.027 0.973 29 H 0.140 0.860 30 H 0.076 0.924 31 H 0.047 0.953 32 H 0.130 0.870 33 H 0.030 0.970 34 H 0.072 0.928 35 H 0.042 0.958 36 H 0.060 0.940 37 H 0.153 0.847 38 H 0.216 0.784 39 H 0.228 0.772 40 H 0.183 0.817 41 H 0.159 0.841 42 H 0.138 0.862 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -7.757 -28.836 19.858 35.862 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 -0.203 4.203 2 C -0.073 4.073 3 C -0.042 4.042 4 C -0.184 4.184 5 C 0.013 3.987 6 N -0.250 5.250 7 C -0.131 4.131 8 C -0.041 4.041 9 C -0.020 4.020 10 C -0.075 4.075 11 C -0.051 4.051 12 C -0.137 4.137 13 C 0.337 3.663 14 F -0.080 7.080 15 F -0.239 7.239 16 F -0.230 7.230 17 F -0.117 7.117 18 F -0.212 7.212 19 C -0.145 4.145 20 C -0.173 4.173 21 C -0.175 4.175 22 C 0.381 3.619 23 O -0.619 6.619 24 O -0.638 6.638 25 O -0.074 6.074 26 H 0.118 0.882 27 H 0.088 0.912 28 H 0.046 0.954 29 H 0.158 0.842 30 H 0.095 0.905 31 H 0.066 0.934 32 H 0.148 0.852 33 H 0.048 0.952 34 H 0.090 0.910 35 H 0.061 0.939 36 H 0.078 0.922 37 H 0.171 0.829 38 H 0.232 0.768 39 H 0.245 0.755 40 H 0.200 0.800 41 H 0.176 0.824 42 H 0.156 0.844 Dipole moment (debyes) X Y Z Total from point charges -7.675 -28.966 18.939 35.449 hybrid contribution 2.170 2.474 1.052 3.455 sum -5.505 -26.492 19.991 33.642 Atomic orbital electron populations 1.21792 0.92777 1.03888 1.01816 1.20436 0.96954 0.83927 1.06001 1.23772 1.00671 0.96580 0.83155 1.20038 1.08566 0.92284 0.97476 1.20443 0.94199 0.96659 0.87361 1.62028 1.02308 1.32242 1.28450 1.22433 0.93285 0.96547 1.00857 1.21458 0.97461 0.95234 0.89926 1.20169 0.89756 0.97215 0.94843 1.22331 1.01844 0.89816 0.93495 1.22169 0.85748 1.03763 0.93408 1.22376 1.01412 0.91190 0.98690 1.27548 0.53439 0.92425 0.92882 1.99964 1.09096 1.99214 1.99750 1.99929 1.70361 1.92528 1.61033 1.99933 1.80229 1.43557 1.99249 1.99949 1.98086 1.38751 1.74941 1.99914 1.25962 1.98208 1.97071 1.21897 0.89207 1.02449 1.00928 1.22165 1.03245 0.99719 0.92157 1.24702 1.09415 0.86399 0.96945 1.16079 0.76892 0.83728 0.85201 1.90771 1.59354 1.29990 1.81820 1.90745 1.65829 1.87137 1.20090 1.84059 1.64264 1.22402 1.36709 0.88197 0.91213 0.95351 0.84189 0.90524 0.93450 0.85235 0.95179 0.90952 0.93946 0.92190 0.82915 0.76769 0.75545 0.79989 0.82366 0.84429 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 364. 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 -0.15 -2.08 9.90 71.98 0.71 -1.37 16 2 C -0.04 -0.65 6.24 29.85 0.19 -0.47 16 3 C 0.01 0.36 6.55 24.99 0.16 0.53 16 4 C -0.18 -5.66 4.70 -20.08 -0.09 -5.75 16 5 C 0.14 2.36 4.94 85.56 0.42 2.78 16 6 N -0.53 -7.00 4.74 -931.65 -4.42 -11.42 16 7 C 0.02 0.37 9.02 127.69 1.15 1.52 16 8 C 0.09 0.33 5.12 85.56 0.44 0.77 16 9 C -0.02 -0.08 4.89 -19.87 -0.10 -0.17 16 10 C -0.06 0.22 9.70 22.27 0.22 0.44 16 11 C -0.03 0.13 10.05 22.27 0.22 0.36 16 12 C -0.12 -0.74 8.62 22.27 0.19 -0.55 16 13 C 0.34 5.45 4.82 22.27 0.11 5.55 16 14 F -0.08 -3.01 16.67 44.97 0.75 -2.26 16 15 F -0.24 -7.15 15.32 44.97 0.69 -6.46 16 16 F -0.23 -7.91 15.30 44.97 0.69 -7.22 16 17 F -0.12 -3.44 15.31 44.97 0.69 -2.76 16 18 F -0.21 -6.94 15.32 44.97 0.69 -6.26 16 19 C -0.13 -1.56 6.48 22.27 0.14 -1.42 16 20 C -0.15 -6.85 10.02 22.65 0.23 -6.63 16 21 C -0.12 -6.99 7.18 24.22 0.17 -6.82 16 22 C 0.54 38.75 8.02 69.87 0.56 39.31 16 23 O -0.70 -52.66 17.77 17.11 0.30 -52.36 16 24 O -0.72 -55.72 18.01 20.06 0.36 -55.36 16 25 O -0.18 -8.77 10.66 0.15 0.00 -8.76 16 26 H 0.10 0.72 8.14 -2.39 -0.02 0.70 16 27 H 0.07 0.84 8.14 -2.39 -0.02 0.82 16 28 H 0.03 0.58 8.14 -2.39 -0.02 0.56 16 29 H 0.14 1.27 7.85 -2.39 -0.02 1.26 16 30 H 0.08 1.43 8.14 -2.39 -0.02 1.41 16 31 H 0.05 0.84 8.12 -2.38 -0.02 0.82 16 32 H 0.13 1.08 7.91 -2.39 -0.02 1.06 16 33 H 0.03 0.64 8.14 -2.39 -0.02 0.62 16 34 H 0.07 1.42 5.89 -2.39 -0.01 1.41 16 35 H 0.04 1.27 6.79 -2.39 -0.02 1.26 16 36 H 0.06 0.30 8.06 -2.39 -0.02 0.28 16 37 H 0.15 -0.70 7.88 -2.39 -0.02 -0.72 16 38 H 0.22 -2.61 8.06 -2.91 -0.02 -2.63 16 39 H 0.23 -2.97 8.06 -2.91 -0.02 -2.99 16 40 H 0.18 1.01 7.40 -2.91 -0.02 0.98 16 41 H 0.16 2.55 7.33 -2.91 -0.02 2.53 16 42 H 0.14 6.17 8.06 -2.91 -0.02 6.15 16 Total: -1.00 -115.40 377.46 4.14 -111.26 By element: Atomic # 1 Polarization: 13.86 SS G_CDS: -0.34 Total: 13.52 kcal Atomic # 6 Polarization: 23.36 SS G_CDS: 4.73 Total: 28.08 kcal Atomic # 7 Polarization: -7.00 SS G_CDS: -4.42 Total: -11.42 kcal Atomic # 8 Polarization: -117.15 SS G_CDS: 0.67 Total: -116.49 kcal Atomic # 9 Polarization: -28.46 SS G_CDS: 3.50 Total: -24.96 kcal Total: -115.40 4.14 -111.26 kcal The number of atoms in the molecule is 42 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. REAL300010613810.mol2 43 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 359.554 kcal (2) G-P(sol) polarization free energy of solvation -115.401 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 244.153 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.143 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -111.258 kcal (6) G-S(sol) free energy of system = (1) + (5) 248.296 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 23.74 seconds