Wall clock time and date at job start Mon Jan 13 2020 19:35:18 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 H 1.09001 * 112.84958 * 309.67238 * 18 16 2 20 19 C 1.53777 * 113.61339 * 80.86384 * 18 16 2 21 20 C 1.53783 * 87.08175 * 139.98358 * 20 18 16 22 21 H 1.08997 * 113.61551 * 89.11828 * 21 20 18 23 22 C 1.50698 * 113.61180 * 219.93378 * 21 20 18 24 23 O 1.21925 * 119.99669 * 149.99508 * 23 21 20 25 24 O 1.21927 * 120.00357 * 330.00057 * 23 21 20 26 25 C 1.53773 * 113.61659 * 178.47289 * 18 16 2 27 26 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 28 27 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 29 28 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 30 29 H 1.09001 * 109.47057 * 210.00204 * 3 2 1 31 30 H 1.08999 * 109.47333 * 329.99764 * 3 2 1 32 31 H 1.08000 * 119.99799 * 359.97438 * 5 4 3 33 32 H 1.08005 * 120.00005 * 179.97438 * 6 5 4 34 33 H 1.08005 * 120.00576 * 179.97438 * 7 6 5 35 34 H 1.08005 * 120.00179 * 179.97438 * 15 8 7 36 35 H 1.09003 * 113.61297 * 254.53082 * 20 18 16 37 36 H 1.08994 * 113.61687 * 25.43192 * 20 18 16 38 37 H 1.09007 * 113.57684 * 334.55897 * 26 18 16 39 38 H 1.09002 * 113.71202 * 105.51438 * 26 18 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 1.4651 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 1 0.6182 -2.5181 0.7734 19 6 0.8843 -2.8942 -1.3907 20 6 1.2801 -4.3309 -1.0110 21 1 0.4845 -4.8862 -0.5145 22 6 1.9141 -5.1009 -2.1407 23 8 2.7355 -5.9694 -1.9009 24 8 1.6057 -4.8553 -3.2945 25 6 2.2973 -3.7100 -0.0364 26 1 -0.3633 -0.0001 -1.0277 27 1 -0.3633 -0.8900 0.5139 28 1 -0.3634 0.8900 0.5138 29 1 3.1499 1.1384 -0.5139 30 1 1.6084 2.0284 -0.5139 31 1 0.6226 2.8057 1.5663 32 1 1.0328 3.5163 3.8882 33 1 3.0886 2.8126 5.0461 34 1 4.3222 0.6837 1.5625 35 1 -0.1885 -2.7587 -1.5279 36 1 1.4723 -2.4814 -2.2104 37 1 3.2723 -3.5200 -0.4854 38 1 2.3642 -4.2338 0.9172 RHF calculation, no. of doubly occupied orbitals= 65 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300005947776.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 19:35:18 Heat of formation + Delta-G solvation = 219.945594 kcal Electronic energy + Delta-G solvation = -32575.332606 eV Core-core repulsion = 27005.965166 eV Total energy + Delta-G solvation = -5569.367440 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 340.111 amu Computer time = 22.34 seconds Orbital eigenvalues (eV) -44.40961 -44.27528 -44.18990 -44.09627 -43.59847 -41.83242 -40.99522 -39.80172 -37.76981 -36.76923 -34.91255 -33.47798 -32.37986 -29.19898 -28.02748 -26.67185 -26.42776 -23.92774 -23.31552 -21.99664 -19.96531 -19.72444 -18.30377 -18.09281 -17.37989 -17.00297 -16.84139 -16.45852 -16.15125 -15.83134 -15.55981 -15.28295 -15.17001 -15.10677 -15.01558 -14.77197 -14.61585 -14.42796 -14.35864 -14.18502 -14.16230 -13.92320 -13.87249 -13.78197 -13.71114 -13.62714 -13.54975 -13.32004 -13.22187 -12.90059 -12.81110 -12.61126 -12.28987 -12.26246 -12.05080 -11.91567 -11.49698 -11.29085 -10.97249 -10.71885 -10.49980 -10.40230 -10.29920 -9.77863 -9.44959 -5.28646 -4.84106 -3.04535 -0.65043 -0.46086 1.50798 1.78023 2.24030 2.71413 2.99942 3.01278 3.42306 3.43160 3.54750 3.65304 3.68145 3.71747 3.89633 3.94070 4.05491 4.28793 4.43861 4.45571 4.57698 4.61965 4.65352 4.70104 4.74216 4.78519 4.80227 4.92905 4.97687 4.98073 5.13467 5.19086 5.21695 5.47171 5.56593 6.25954 7.12599 8.00373 8.32226 Molecular weight = 340.11amu Principal moments of inertia in cm(-1) A = 0.014270 B = 0.003469 C = 0.003001 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1961.718004 B = 8069.863137 C = 9328.740611 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.061 3.939 2 N -0.606 5.606 3 C 0.146 3.854 4 C -0.049 4.049 5 C -0.056 4.056 6 C -0.029 4.029 7 C -0.111 4.111 8 C 0.319 3.681 9 F -0.218 7.218 10 F -0.151 7.151 11 F -0.172 7.172 12 F -0.158 7.158 13 F -0.173 7.173 14 C -0.122 4.122 15 C 0.518 3.482 16 O -0.580 6.580 17 C -0.110 4.110 18 H 0.161 0.839 19 C -0.075 4.075 20 C -0.180 4.180 21 H 0.116 0.884 22 C 0.471 3.529 23 O -0.748 6.748 24 O -0.736 6.736 25 C -0.104 4.104 26 H 0.069 0.931 27 H 0.080 0.920 28 H 0.123 0.877 29 H 0.072 0.928 30 H 0.167 0.833 31 H 0.227 0.773 32 H 0.238 0.762 33 H 0.192 0.808 34 H 0.145 0.855 35 H 0.112 0.888 36 H 0.048 0.952 37 H 0.041 0.959 38 H 0.075 0.925 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -17.392 32.010 14.598 39.246 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 -0.080 4.080 2 N -0.337 5.337 3 C 0.024 3.976 4 C -0.050 4.050 5 C -0.073 4.073 6 C -0.046 4.046 7 C -0.129 4.129 8 C 0.315 3.685 9 F -0.218 7.218 10 F -0.150 7.150 11 F -0.171 7.171 12 F -0.157 7.157 13 F -0.172 7.172 14 C -0.140 4.140 15 C 0.307 3.693 16 O -0.459 6.459 17 C -0.130 4.130 18 H 0.179 0.821 19 C -0.113 4.113 20 C -0.200 4.200 21 H 0.134 0.866 22 C 0.311 3.689 23 O -0.667 6.667 24 O -0.655 6.655 25 C -0.142 4.142 26 H 0.088 0.912 27 H 0.099 0.901 28 H 0.141 0.859 29 H 0.090 0.910 30 H 0.185 0.815 31 H 0.244 0.756 32 H 0.254 0.746 33 H 0.209 0.791 34 H 0.162 0.838 35 H 0.130 0.870 36 H 0.067 0.933 37 H 0.060 0.940 38 H 0.093 0.907 Dipole moment (debyes) X Y Z Total from point charges -16.650 31.818 14.238 38.630 hybrid contribution 2.579 -1.543 0.539 3.053 sum -14.071 30.275 14.777 36.509 Atomic orbital electron populations 1.22356 0.75465 1.06104 1.04039 1.47953 1.09128 1.03785 1.72880 1.20770 1.00160 0.86770 0.89931 1.20786 0.88797 0.97607 0.97844 1.22432 0.99383 0.91391 0.94141 1.22289 0.90783 0.97627 0.93877 1.22530 0.89146 0.95506 1.05676 1.27985 0.53846 1.02557 0.84125 2.00000 1.84592 1.46216 1.90952 1.99918 1.97031 1.23119 1.94936 1.99924 1.72367 1.44948 1.99868 1.99921 1.58817 1.72632 1.84350 1.99919 1.91134 1.59399 1.66766 1.21983 1.00090 1.01642 0.90308 1.20862 0.87359 0.86649 0.74455 1.90711 1.16455 1.87894 1.50853 1.22768 0.99300 0.90106 1.00872 0.82133 1.22411 1.02405 0.92782 0.93685 1.23374 1.00165 0.98112 0.98350 0.86595 1.19319 0.80385 0.81312 0.87891 1.90567 1.44366 1.42516 1.89269 1.90538 1.72115 1.75816 1.27039 1.22530 0.96787 0.95971 0.98901 0.91206 0.90102 0.85884 0.90989 0.81535 0.75610 0.74561 0.79149 0.83786 0.87011 0.93344 0.94033 0.90672 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 442. 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 0.21 10.19 127.77 1.30 1.51 16 2 N -0.61 -8.45 2.86 -851.13 -2.43 -10.88 16 3 C 0.15 1.24 5.53 85.63 0.47 1.71 16 4 C -0.05 -0.32 5.46 -19.87 -0.11 -0.43 16 5 C -0.06 0.31 9.70 22.27 0.22 0.53 16 6 C -0.03 0.17 10.05 22.27 0.22 0.39 16 7 C -0.11 -0.71 8.62 22.27 0.19 -0.52 16 8 C 0.32 6.16 4.82 22.27 0.11 6.27 16 9 F -0.22 -9.93 16.66 44.97 0.75 -9.18 16 10 F -0.15 -4.81 15.31 44.97 0.69 -4.12 16 11 F -0.17 -7.22 15.31 44.97 0.69 -6.53 16 12 F -0.16 -5.28 15.32 44.97 0.69 -4.59 16 13 F -0.17 -6.73 15.31 44.97 0.69 -6.04 16 14 C -0.12 -2.25 8.28 22.27 0.18 -2.07 16 15 C 0.52 14.77 7.20 87.66 0.63 15.40 16 16 O -0.58 -23.04 15.02 -3.04 -0.05 -23.08 16 17 C -0.11 -3.27 2.93 -11.02 -0.03 -3.30 16 18 H 0.16 3.08 7.02 -2.39 -0.02 3.06 16 19 C -0.08 -2.74 6.76 31.12 0.21 -2.53 16 20 C -0.18 -8.71 4.22 -10.95 -0.05 -8.76 16 21 H 0.12 4.87 8.14 -2.39 -0.02 4.85 16 22 C 0.47 32.37 7.48 71.24 0.53 32.90 16 23 O -0.75 -57.75 17.88 19.04 0.34 -57.41 16 24 O -0.74 -54.48 17.41 19.03 0.33 -54.15 16 25 C -0.10 -4.60 6.88 31.18 0.21 -4.39 16 26 H 0.07 0.27 8.14 -2.39 -0.02 0.25 16 27 H 0.08 0.33 6.25 -2.38 -0.01 0.31 16 28 H 0.12 -0.87 8.06 -2.39 -0.02 -0.89 16 29 H 0.07 1.20 7.37 -2.39 -0.02 1.18 16 30 H 0.17 -0.50 8.02 -2.39 -0.02 -0.52 16 31 H 0.23 -3.78 8.05 -2.91 -0.02 -3.80 16 32 H 0.24 -3.89 8.06 -2.91 -0.02 -3.91 16 33 H 0.19 0.93 7.40 -2.91 -0.02 0.91 16 34 H 0.14 4.11 6.93 -2.91 -0.02 4.09 16 35 H 0.11 3.02 8.14 -2.39 -0.02 3.00 16 36 H 0.05 2.12 7.93 -2.39 -0.02 2.10 16 37 H 0.04 2.23 7.41 -2.38 -0.02 2.21 16 38 H 0.07 3.07 8.14 -2.39 -0.02 3.05 16 Total: -1.00 -128.89 344.25 5.51 -123.38 By element: Atomic # 1 Polarization: 16.18 SS G_CDS: -0.29 Total: 15.89 kcal Atomic # 6 Polarization: 32.63 SS G_CDS: 4.10 Total: 36.73 kcal Atomic # 7 Polarization: -8.45 SS G_CDS: -2.43 Total: -10.88 kcal Atomic # 8 Polarization: -135.27 SS G_CDS: 0.63 Total: -134.65 kcal Atomic # 9 Polarization: -33.97 SS G_CDS: 3.50 Total: -30.46 kcal Total: -128.89 5.51 -123.38 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. REAL300005947776.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 343.327 kcal (2) G-P(sol) polarization free energy of solvation -128.889 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 214.438 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 5.508 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -123.381 kcal (6) G-S(sol) free energy of system = (1) + (5) 219.946 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 22.34 seconds