Wall clock time and date at job start Fri Jan 17 2020 00:33:32 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= 0 * 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 1.46906 * 1 3 3 H 1.00897 * 109.47224 * 2 1 4 4 C 1.46902 * 109.46900 * 239.99777 * 2 1 3 5 5 C 1.52993 * 109.47415 * 65.00135 * 4 2 1 6 6 C 1.53002 * 109.47372 * 179.97438 * 5 4 2 7 7 C 1.53004 * 109.46954 * 300.00323 * 6 5 4 8 8 C 1.53003 * 109.46754 * 60.00085 * 6 5 4 9 9 C 1.50694 * 109.47109 * 179.97438 * 6 5 4 10 10 O 1.21922 * 119.99714 * 150.00211 * 9 6 5 11 11 O 1.21924 * 120.00451 * 329.99917 * 9 6 5 12 12 C 1.46899 * 109.46905 * 119.99621 * 2 1 3 13 13 C 1.50692 * 109.47257 * 295.00039 * 12 2 1 14 14 C 1.38215 * 120.00202 * 270.27490 * 13 12 2 15 15 C 1.38257 * 120.00447 * 179.97438 * 14 13 12 16 16 C 1.38218 * 119.99518 * 359.97438 * 15 14 13 17 17 C 1.38253 * 120.00185 * 359.97326 * 16 15 14 18 Xx 1.81005 * 119.99731 * 179.97438 * 17 16 15 19 18 F 7.25789 * 52.12757 * 91.22992 * 2 1 3 20 19 F 1.60999 * 90.00241 * 315.00381 * 18 17 16 21 20 F 1.60999 * 89.99759 * 135.00381 * 18 17 16 22 21 F 1.60999 * 89.99977 * 45.00430 * 18 17 16 23 22 F 1.61004 * 89.99920 * 225.00149 * 18 17 16 24 23 C 1.38210 * 120.00319 * 359.81967 * 17 16 15 25 24 H 1.08992 * 109.47459 * 300.00138 * 1 2 3 26 25 H 1.09004 * 109.47040 * 60.00289 * 1 2 3 27 26 H 1.09000 * 109.47033 * 180.02562 * 1 2 3 28 27 H 1.09000 * 109.46719 * 185.00077 * 4 2 1 29 28 H 1.09002 * 109.47113 * 304.99707 * 4 2 1 30 29 H 1.09000 * 109.47130 * 299.99691 * 5 4 2 31 30 H 1.09002 * 109.47330 * 59.99705 * 5 4 2 32 31 H 1.08993 * 109.46961 * 59.99965 * 7 6 5 33 32 H 1.08998 * 109.46490 * 179.97438 * 7 6 5 34 33 H 1.09002 * 109.46916 * 299.99396 * 7 6 5 35 34 H 1.09000 * 109.47306 * 60.00190 * 8 6 5 36 35 H 1.09001 * 109.47198 * 180.02562 * 8 6 5 37 36 H 1.09000 * 109.46927 * 300.00131 * 8 6 5 38 37 H 1.09002 * 109.46861 * 54.99990 * 12 2 1 39 38 H 1.09001 * 109.46993 * 174.99627 * 12 2 1 40 39 H 1.08000 * 119.99658 * 359.97438 * 14 13 12 41 40 H 1.07988 * 120.00265 * 179.97438 * 15 14 13 42 41 H 1.08000 * 120.00000 * 179.97438 * 16 15 14 43 42 H 1.08000 * 120.00562 * 179.97438 * 24 17 16 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 1.4691 0.0000 0.0000 3 1 1.8054 0.9513 0.0000 4 6 1.9587 -0.6926 -1.1994 5 6 1.5540 0.0975 -2.4455 6 6 2.0645 -0.6235 -3.6947 7 6 3.5894 -0.7328 -3.6331 8 6 1.4548 -2.0253 -3.7593 9 6 1.6653 0.1544 -4.9221 10 8 2.3640 0.1184 -5.9206 11 8 0.6436 0.8198 -4.9166 12 6 1.9587 -0.6924 1.1995 13 6 1.5600 0.0859 2.4267 14 6 2.3973 1.0656 2.9260 15 6 2.0314 1.7801 4.0517 16 6 0.8278 1.5149 4.6774 17 6 -0.0103 0.5357 4.1773 18 9 -2.9866 -0.1230 5.7279 19 9 -0.8484 0.2181 6.4280 20 9 -2.3238 0.1580 3.5665 21 9 -1.8745 1.7678 5.1127 22 9 -1.2977 -1.3917 4.8817 23 6 0.3536 -0.1756 3.0496 24 1 -0.3634 0.5138 0.8899 25 1 -0.3633 0.5138 -0.8900 26 1 -0.3633 -1.0277 0.0005 27 1 3.0450 -0.7708 -1.1557 28 1 1.5241 -1.6911 -1.2453 29 1 0.4677 0.1757 -2.4892 30 1 1.9886 1.0961 -2.3997 31 1 3.8776 -1.2957 -2.7454 32 1 3.9529 -1.2469 -4.5228 33 1 4.0237 0.2659 -3.5870 34 1 0.3685 -1.9474 -3.8032 35 1 1.8188 -2.5392 -4.6490 36 1 1.7431 -2.5882 -2.8716 37 1 1.5240 -1.6910 1.2454 38 1 3.0450 -0.7707 1.1558 39 1 3.3376 1.2731 2.4368 40 1 2.6858 2.5453 4.4420 41 1 0.5421 2.0727 5.5569 42 1 -0.3009 -0.9409 2.6592 RHF calculation, no. of doubly occupied orbitals= 64 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018534614.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:33:32 Heat of formation + Delta-G solvation = 325.147641 kcal Electronic energy + Delta-G solvation = -31507.418187 eV Core-core repulsion = 26193.016145 eV Total energy + Delta-G solvation = -5314.402041 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 329.151 amu Computer time = 18.89 seconds Orbital eigenvalues (eV) -44.40737 -44.29019 -44.18049 -44.11401 -43.61307 -42.74115 -40.80399 -39.95939 -36.58514 -34.94189 -33.85718 -32.59616 -30.27974 -29.36231 -28.10270 -26.76683 -25.14157 -24.16571 -23.00393 -22.34830 -19.44220 -18.91786 -18.24125 -18.07570 -17.39731 -17.13963 -16.28523 -15.99171 -15.88312 -15.73673 -15.28566 -15.26370 -15.18130 -15.04559 -14.90356 -14.77236 -14.42925 -14.38794 -14.19229 -14.17548 -14.03083 -13.90126 -13.73919 -13.68680 -13.63257 -13.61361 -13.44837 -13.40491 -13.24692 -13.19721 -12.85170 -12.67557 -12.65265 -12.30053 -12.11848 -11.91901 -11.72689 -11.49580 -11.48953 -10.89539 -10.81018 -10.30920 -10.21764 -9.35120 -5.28740 -4.83661 -3.10639 -0.83390 -0.68772 0.90900 1.84704 2.34084 2.67771 2.89842 2.91605 3.11742 3.24327 3.29398 3.34834 3.56684 3.67699 3.75147 3.91813 3.99079 4.10902 4.11442 4.23376 4.29742 4.33801 4.40039 4.44663 4.50185 4.62406 4.70148 4.71511 4.77380 4.78975 4.81050 4.89090 4.93397 5.02976 5.08340 5.15558 5.30844 5.54648 5.68311 8.19618 8.40316 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.071 4.071 2 N -0.369 5.369 3 H 0.441 0.559 4 C 0.005 3.995 5 C -0.114 4.114 6 C -0.116 4.116 7 C -0.124 4.124 8 C -0.131 4.131 9 C 0.458 3.542 10 O -0.754 6.754 11 O -0.745 6.745 12 C 0.046 3.954 13 C -0.071 4.071 14 C -0.044 4.044 15 C -0.043 4.043 16 C -0.109 4.109 17 C 0.315 3.685 18 F -0.212 7.212 19 F -0.166 7.166 20 F -0.161 7.161 21 F -0.168 7.168 22 F -0.159 7.159 23 C -0.102 4.102 24 H 0.119 0.881 25 H 0.109 0.891 26 H 0.140 0.860 27 H 0.173 0.827 28 H 0.153 0.847 29 H 0.073 0.927 30 H 0.074 0.926 31 H 0.120 0.880 32 H 0.017 0.983 33 H 0.041 0.959 34 H 0.040 0.960 35 H 0.018 0.982 36 H 0.123 0.877 37 H 0.170 0.830 38 H 0.209 0.791 39 H 0.232 0.768 40 H 0.214 0.786 41 H 0.173 0.827 42 H 0.196 0.804 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 14.812 -1.988 22.383 26.914 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 -0.214 4.214 2 N 0.053 4.947 3 H 0.279 0.721 4 C -0.116 4.116 5 C -0.152 4.152 6 C -0.119 4.119 7 C -0.181 4.181 8 C -0.188 4.188 9 C 0.299 3.701 10 O -0.673 6.673 11 O -0.664 6.664 12 C -0.073 4.073 13 C -0.072 4.072 14 C -0.061 4.061 15 C -0.060 4.060 16 C -0.126 4.126 17 C 0.311 3.689 18 F -0.212 7.212 19 F -0.165 7.165 20 F -0.160 7.160 21 F -0.166 7.166 22 F -0.158 7.158 23 C -0.120 4.120 24 H 0.138 0.862 25 H 0.128 0.872 26 H 0.159 0.841 27 H 0.191 0.809 28 H 0.171 0.829 29 H 0.091 0.909 30 H 0.093 0.907 31 H 0.138 0.862 32 H 0.036 0.964 33 H 0.060 0.940 34 H 0.059 0.941 35 H 0.037 0.963 36 H 0.141 0.859 37 H 0.188 0.812 38 H 0.226 0.774 39 H 0.248 0.752 40 H 0.230 0.770 41 H 0.190 0.810 42 H 0.213 0.787 Dipole moment (debyes) X Y Z Total from point charges 14.653 -2.038 22.021 26.529 hybrid contribution -2.225 0.344 0.212 2.261 sum 12.428 -1.695 22.233 25.527 Atomic orbital electron populations 1.24359 0.77502 1.10745 1.08803 1.45176 1.15372 1.20111 1.13993 0.72113 1.24128 1.07272 0.99626 0.80558 1.21635 1.02668 0.99276 0.91644 1.21226 0.97781 0.97154 0.95729 1.21729 0.92483 1.01450 1.02402 1.21794 0.99713 0.94264 1.03002 1.19757 0.82305 0.80012 0.88026 1.90641 1.61559 1.73797 1.41256 1.90591 1.34194 1.52800 1.88784 1.23131 1.09206 0.98558 0.76403 1.19863 0.88838 0.99729 0.98772 1.22588 1.01150 0.89261 0.93112 1.22136 0.89213 1.00488 0.94172 1.22484 0.91074 0.95166 1.03924 1.27613 0.49093 1.02789 0.89416 2.00000 1.81184 1.64351 1.75666 1.99921 1.60052 1.86843 1.69700 1.99920 1.91931 1.78790 1.45354 1.99922 1.96703 1.39363 1.80652 1.99921 1.70454 1.50610 1.94815 1.22224 0.97839 1.01339 0.90605 0.86244 0.87199 0.84131 0.80927 0.82894 0.90850 0.90718 0.86160 0.96395 0.94009 0.94101 0.96286 0.85866 0.81228 0.77450 0.75158 0.76950 0.80979 0.78690 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 369. 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 -0.07 2.72 8.39 127.69 1.07 3.79 16 2 N -0.37 16.78 0.47 -927.06 -0.44 16.34 16 3 H 0.44 -21.95 8.31 -89.70 -0.75 -22.69 16 4 C 0.00 -0.17 3.94 86.30 0.34 0.17 16 5 C -0.11 1.42 3.65 30.59 0.11 1.53 16 6 C -0.12 -0.75 0.76 -52.93 -0.04 -0.79 16 7 C -0.12 -0.15 7.72 71.98 0.56 0.40 16 8 C -0.13 -0.26 8.10 71.98 0.58 0.32 16 9 C 0.46 15.59 6.80 71.23 0.48 16.07 16 10 O -0.75 -35.10 17.07 19.05 0.33 -34.77 16 11 O -0.74 -30.79 17.07 19.04 0.33 -30.47 16 12 C 0.05 -2.35 4.81 85.55 0.41 -1.94 16 13 C -0.07 3.05 4.72 -19.87 -0.09 2.96 16 14 C -0.04 1.95 9.70 22.27 0.22 2.16 16 15 C -0.04 1.56 10.05 22.27 0.22 1.79 16 16 C -0.11 2.61 8.62 22.27 0.19 2.80 16 17 C 0.31 -5.69 4.82 22.27 0.11 -5.58 16 18 F -0.21 -3.79 16.66 44.97 0.75 -3.04 16 19 F -0.17 -0.96 15.31 44.97 0.69 -0.27 16 20 F -0.16 -0.30 15.31 44.97 0.69 0.39 16 21 F -0.17 -0.94 15.32 44.97 0.69 -0.25 16 22 F -0.16 -0.43 15.31 44.97 0.69 0.26 16 23 C -0.10 3.10 6.41 22.27 0.14 3.25 16 24 H 0.12 -4.58 5.94 -2.39 -0.01 -4.60 16 25 H 0.11 -3.35 6.28 -2.38 -0.01 -3.36 16 26 H 0.14 -5.62 8.08 -2.39 -0.02 -5.64 16 27 H 0.17 -7.34 6.31 -2.39 -0.02 -7.35 16 28 H 0.15 -5.90 6.38 -2.39 -0.02 -5.92 16 29 H 0.07 -0.59 6.11 -2.39 -0.01 -0.61 16 30 H 0.07 -0.87 8.14 -2.39 -0.02 -0.88 16 31 H 0.12 -1.94 6.43 -2.39 -0.02 -1.96 16 32 H 0.02 0.22 7.85 -2.39 -0.02 0.20 16 33 H 0.04 0.14 8.14 -2.39 -0.02 0.12 16 34 H 0.04 0.22 8.14 -2.39 -0.02 0.20 16 35 H 0.02 0.21 8.14 -2.39 -0.02 0.19 16 36 H 0.12 -1.78 6.43 -2.39 -0.02 -1.80 16 37 H 0.17 -8.95 8.03 -2.39 -0.02 -8.97 16 38 H 0.21 -12.25 7.97 -2.39 -0.02 -12.27 16 39 H 0.23 -12.45 8.06 -2.91 -0.02 -12.47 16 40 H 0.21 -8.67 8.06 -2.92 -0.02 -8.69 16 41 H 0.17 -3.43 7.40 -2.91 -0.02 -3.45 16 42 H 0.20 -6.07 7.30 -2.91 -0.02 -6.09 16 Total: 0.00 -137.86 348.53 6.93 -130.94 By element: Atomic # 1 Polarization: -104.96 SS G_CDS: -1.09 Total: -106.05 kcal Atomic # 6 Polarization: 22.63 SS G_CDS: 4.31 Total: 26.94 kcal Atomic # 7 Polarization: 16.78 SS G_CDS: -0.44 Total: 16.34 kcal Atomic # 8 Polarization: -65.89 SS G_CDS: 0.65 Total: -65.24 kcal Atomic # 9 Polarization: -6.43 SS G_CDS: 3.50 Total: -2.92 kcal Total: -137.86 6.93 -130.94 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. REAL300018534614.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 456.085 kcal (2) G-P(sol) polarization free energy of solvation -137.864 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 318.221 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 6.926 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -130.938 kcal (6) G-S(sol) free energy of system = (1) + (5) 325.148 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 18.89 seconds