Wall clock time and date at job start Mon Jan 13 2020 18:52:09 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 O 2 2 C 1.21520 * 1 3 3 N 1.34770 * 120.00331 * 2 1 4 4 C 1.46496 * 119.99893 * 0.02562 * 3 2 1 5 5 C 1.50694 * 109.47223 * 274.99696 * 4 3 2 6 6 N 1.32501 * 126.60605 * 314.69146 * 5 4 3 7 7 N 1.28940 * 107.59504 * 179.87074 * 6 5 4 8 8 N 1.28760 * 109.00791 * 0.39366 * 7 6 5 9 9 N 1.28933 * 109.00586 * 359.75578 * 8 7 6 10 10 C 1.50705 * 109.46767 * 154.99928 * 4 3 2 11 11 C 1.38223 * 119.97477 * 219.99675 * 10 4 3 12 12 C 1.38260 * 120.06194 * 179.97438 * 11 10 4 13 13 C 1.38273 * 120.01120 * 0.30714 * 12 11 10 14 14 Cl 1.73599 * 120.02609 * 179.72382 * 13 12 11 15 15 C 1.38598 * 119.94982 * 359.41772 * 13 12 11 16 16 F 1.35103 * 120.02891 * 180.27917 * 15 13 12 17 17 C 1.38239 * 119.97543 * 39.98001 * 10 4 3 18 18 C 1.48096 * 119.99305 * 180.02562 * 2 1 3 19 19 C 1.39514 * 119.96393 * 179.71932 * 18 2 1 20 20 C 1.37985 * 119.91424 * 179.76313 * 19 18 2 21 21 C 1.39049 * 119.90213 * 0.51821 * 20 19 18 22 Xx 1.57084 * 132.77381 * 179.74033 * 21 20 19 23 22 O 1.42008 * 126.46934 * 359.97438 * 22 21 20 24 23 O 1.42081 * 107.05617 * 179.97438 * 22 21 20 25 24 C 1.42653 * 108.79549 * 359.97438 * 24 22 21 26 25 C 1.39474 * 120.34882 * 359.74001 * 21 20 19 27 26 C 1.37860 * 119.79927 * 359.97438 * 26 21 20 28 27 H 0.97000 * 119.99900 * 180.02562 * 3 2 1 29 28 H 1.08999 * 109.46904 * 35.00293 * 4 3 2 30 29 H 1.08002 * 119.96715 * 0.02562 * 11 10 4 31 30 H 1.08002 * 119.99108 * 180.02562 * 12 11 10 32 31 H 1.08000 * 120.00445 * 359.97438 * 17 10 4 33 32 H 1.08008 * 120.04260 * 0.02562 * 19 18 2 34 33 H 1.08001 * 120.04784 * 180.23151 * 20 19 18 35 34 H 0.96703 * 113.99354 * 180.02562 * 23 22 21 36 35 H 1.08996 * 109.50137 * 240.02000 * 25 24 22 37 36 H 1.08995 * 109.50147 * 119.98580 * 25 24 22 38 37 H 1.08004 * 120.01299 * 179.97438 * 27 26 21 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2152 0.0000 0.0000 3 7 1.8891 1.1671 0.0000 4 6 1.1567 2.4358 0.0006 5 6 0.7978 2.8093 -1.4146 6 7 1.5957 2.7602 -2.4713 7 7 0.9152 3.1565 -3.4923 8 7 -0.2765 3.4592 -3.1101 9 7 -0.3748 3.2556 -1.8407 10 6 2.0211 3.5145 0.6010 11 6 1.4634 4.4565 1.4449 12 6 2.2548 5.4466 1.9971 13 6 3.6043 5.4991 1.7005 14 17 4.5970 6.7463 2.3880 15 6 4.1652 4.5514 0.8590 16 9 5.4847 4.5978 0.5726 17 6 3.3712 3.5609 0.3076 18 6 1.9555 -1.2826 -0.0006 19 6 3.3507 -1.2819 -0.0065 20 6 4.0394 -2.4776 -0.0021 21 6 3.3410 -3.6799 -0.0026 22 8 5.1416 -5.6531 -0.0050 23 8 2.6260 -5.9787 -0.0033 24 6 1.4879 -5.1187 -0.0014 25 6 1.9462 -3.6847 -0.0022 26 6 1.2570 -2.4907 -0.0006 27 1 2.8591 1.1670 -0.0004 28 1 0.2463 2.3295 0.5904 29 1 0.4085 4.4186 1.6737 30 1 1.8179 6.1818 2.6567 31 1 3.8063 2.8241 -0.3513 32 1 3.8909 -0.3467 -0.0102 33 1 5.1194 -2.4795 -0.0029 34 1 5.2191 -6.6171 -0.0060 35 1 0.8890 -5.3098 0.8890 36 1 0.8871 -5.3082 -0.8909 37 1 0.1770 -2.4904 -0.0007 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 No. of singly occupied orbitals= 1 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). Cl: (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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300019764245.mol2 38 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 18:52:09 Heat of formation + Delta-G solvation = 112.891872 kcal Electronic energy + Delta-G solvation = -32297.108722 eV Core-core repulsion = 27251.021926 eV Total energy + Delta-G solvation = -5046.086797 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 375.067 amu Computer time = 9.60 seconds Orbital eigenvalues (eV) -50.05532 -43.31929 -41.91357 -40.70047 -39.85530 -37.78908 -36.78827 -36.46844 -33.46684 -32.90072 -32.83472 -31.89247 -31.88380 -31.71881 -31.26095 -27.77450 -26.95661 -25.02309 -24.08917 -23.48151 -23.40538 -22.84219 -21.78314 -21.19401 -19.68448 -18.48145 -17.94095 -17.57034 -17.47936 -16.97163 -16.74971 -16.71727 -16.56179 -16.34260 -16.18455 -15.93782 -15.52944 -15.36223 -15.10033 -15.02539 -14.91227 -14.50525 -14.39634 -14.30197 -14.23917 -14.04266 -13.85303 -13.13982 -12.92318 -12.70156 -12.55956 -12.28686 -12.00738 -11.66390 -11.41200 -11.33025 -10.95764 -10.79030 -10.66212 -10.63183 -10.48778 -10.12384 -10.08944 -9.95937 -9.70946 -9.39431 -6.72871 -2.99832 -1.10826 -0.54154 -0.25530 -0.01110 0.89311 1.18744 1.58627 2.12046 2.15392 2.20334 2.35996 2.62577 2.71773 2.93315 3.07788 3.14198 3.36390 3.44716 3.56368 3.69172 3.76615 3.97809 4.02184 4.09564 4.10591 4.12493 4.26543 4.32132 4.35998 4.43725 4.57344 4.66557 4.78013 4.83892 4.87344 4.91936 4.94707 5.16838 5.42408 5.53954 5.65609 5.89740 6.21832 6.32334 6.90019 7.17276 9.05947 Molecular weight = 375.07amu Principal moments of inertia in cm(-1) A = 0.009251 B = 0.002731 C = 0.002318 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3025.974462 B =10248.744480 C =12078.135359 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.548 6.548 2 C 0.565 3.435 3 N -0.695 5.695 4 C 0.311 3.689 5 C 0.055 3.945 6 N -0.378 5.378 7 N -0.221 5.221 8 N -0.221 5.221 9 N -0.393 5.393 10 C -0.058 4.058 11 C -0.095 4.095 12 C -0.071 4.071 13 C -0.078 4.078 14 Cl -0.048 7.048 15 C 0.099 3.901 16 F -0.132 7.132 17 C -0.126 4.126 18 C -0.118 4.118 19 C -0.005 4.005 20 C -0.115 4.115 21 C 0.300 3.700 22 O -0.985 6.985 23 O -0.399 6.399 24 C 0.083 3.917 25 C -0.115 4.115 26 C 0.020 3.980 27 H 0.414 0.586 28 H 0.117 0.883 29 H 0.162 0.838 30 H 0.175 0.825 31 H 0.151 0.849 32 H 0.200 0.800 33 H 0.188 0.812 34 H 0.282 0.718 35 H 0.241 0.759 36 H 0.232 0.768 37 H 0.208 0.792 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.457 -0.033 15.578 15.585 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 O -0.425 6.425 2 C 0.351 3.649 3 N -0.348 5.348 4 C 0.203 3.797 5 C -0.229 4.229 6 N -0.243 5.243 7 N -0.213 5.213 8 N -0.213 5.213 9 N -0.257 5.257 10 C -0.060 4.060 11 C -0.114 4.114 12 C -0.090 4.090 13 C -0.106 4.106 14 Cl -0.019 7.019 15 C 0.078 3.922 16 F -0.110 7.110 17 C -0.145 4.145 18 C -0.121 4.121 19 C -0.023 4.023 20 C -0.133 4.133 21 C 0.287 3.713 22 O -0.801 6.801 23 O -0.341 6.341 24 C 0.001 3.999 25 C -0.116 4.116 26 C 0.002 3.998 27 H 0.253 0.747 28 H 0.135 0.865 29 H 0.179 0.821 30 H 0.193 0.807 31 H 0.169 0.831 32 H 0.216 0.784 33 H 0.205 0.795 34 H 0.110 0.890 35 H 0.254 0.746 36 H 0.245 0.755 37 H 0.225 0.775 Dipole moment (debyes) X Y Z Total from point charges -1.162 0.923 14.565 14.640 hybrid contribution 1.832 -1.321 0.066 2.260 sum 0.670 -0.398 14.631 14.652 Atomic orbital electron populations 1.90859 1.14380 1.87457 1.49839 1.18154 0.86939 0.83663 0.76097 1.45706 1.10960 1.04264 1.73847 1.17302 0.94605 0.81059 0.86763 1.26208 0.89735 1.08725 0.98246 1.74624 1.30539 1.22244 0.96882 1.77916 1.00631 1.18752 1.23999 1.77944 1.15378 1.22763 1.05206 1.74726 1.24743 1.20893 1.05374 1.19613 0.92802 0.97126 0.96473 1.21325 1.01802 0.93002 0.95248 1.21223 0.89687 0.98751 0.99305 1.21195 0.94038 0.93903 1.01420 1.98384 1.69427 1.50961 1.83116 1.17379 0.78572 0.97062 0.99144 1.91527 1.31393 1.96008 1.92117 1.20926 0.93477 0.99514 1.00574 1.20214 0.94089 0.93810 1.04020 1.21741 0.91855 0.95952 0.92780 1.21824 1.05933 0.85496 1.00005 1.29848 0.82210 0.54108 1.05122 1.93433 1.69327 1.17436 1.99874 1.95353 1.45469 1.64835 1.28423 1.22962 0.93691 0.82859 1.00396 1.22244 0.86333 1.00195 1.02866 1.21094 1.02810 0.84872 0.91024 0.74664 0.86543 0.82059 0.80721 0.83132 0.78368 0.79500 0.89007 0.74585 0.75476 0.77523 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 117. 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 O -0.55 -16.95 16.00 -3.78 -0.06 -17.01 16 2 C 0.56 12.95 7.74 86.86 0.67 13.62 16 3 N -0.69 -16.13 4.96 -452.36 -2.24 -18.37 16 4 C 0.31 9.58 2.71 43.50 0.12 9.69 16 5 C 0.05 2.46 7.16 138.33 0.99 3.45 16 6 N -0.38 -18.98 12.45 -50.85 -0.63 -19.61 16 7 N -0.22 -12.69 13.46 37.02 0.50 -12.19 16 8 N -0.22 -12.91 13.46 37.02 0.50 -12.42 16 9 N -0.39 -20.98 12.45 -50.85 -0.63 -21.61 16 10 C -0.06 -1.49 4.94 -19.87 -0.10 -1.59 16 11 C -0.10 -2.02 9.67 22.27 0.22 -1.80 16 12 C -0.07 -1.32 9.83 22.28 0.22 -1.10 16 13 C -0.08 -1.70 6.33 22.36 0.14 -1.56 16 14 Cl -0.05 -0.97 28.62 -2.72 -0.08 -1.05 16 15 C 0.10 2.39 7.28 22.39 0.16 2.55 16 16 F -0.13 -3.36 16.84 44.97 0.76 -2.60 16 17 C -0.13 -3.07 9.03 22.31 0.20 -2.87 16 18 C -0.12 -1.64 5.88 -20.04 -0.12 -1.75 16 19 C -0.01 -0.05 9.53 22.52 0.21 0.16 16 20 C -0.12 -1.66 10.08 22.40 0.23 -1.43 16 21 C 0.30 6.08 10.27 22.76 0.23 6.31 16 22 O -0.99 -52.70 18.54 -128.57 -2.38 -55.09 16 23 O -0.40 -11.12 15.05 -128.57 -1.94 -13.05 16 24 C 0.08 0.66 7.74 71.19 0.55 1.22 16 25 C -0.12 -1.22 6.30 -19.70 -0.12 -1.35 16 26 C 0.02 0.19 9.58 22.50 0.22 0.40 16 27 H 0.41 6.83 4.89 -92.71 -0.45 6.37 16 28 H 0.12 3.59 7.44 -2.39 -0.02 3.57 16 29 H 0.16 2.87 8.03 -2.91 -0.02 2.84 16 30 H 0.18 2.16 8.06 -2.91 -0.02 2.14 16 31 H 0.15 3.39 6.91 -2.91 -0.02 3.37 16 32 H 0.20 0.87 6.39 -2.91 -0.02 0.85 16 33 H 0.19 2.57 8.06 -2.91 -0.02 2.54 16 34 H 0.28 14.72 9.30 -74.06 -0.69 14.03 16 35 H 0.24 -0.47 8.14 -2.39 -0.02 -0.49 16 36 H 0.23 -0.08 8.14 -2.39 -0.02 -0.10 16 37 H 0.21 1.15 7.64 -2.91 -0.02 1.13 16 Total: -1.00 -109.05 358.88 -3.72 -112.77 By element: Atomic # 1 Polarization: 37.59 SS G_CDS: -1.33 Total: 36.26 kcal Atomic # 6 Polarization: 20.14 SS G_CDS: 3.82 Total: 23.96 kcal Atomic # 7 Polarization: -81.69 SS G_CDS: -2.51 Total: -84.20 kcal Atomic # 8 Polarization: -80.77 SS G_CDS: -4.38 Total: -85.15 kcal Atomic # 9 Polarization: -3.36 SS G_CDS: 0.76 Total: -2.60 kcal Atomic # 17 Polarization: -0.97 SS G_CDS: -0.08 Total: -1.05 kcal Total: -109.05 -3.72 -112.77 kcal The number of atoms in the molecule is 37 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. REAL300019764245.mol2 38 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 225.662 kcal (2) G-P(sol) polarization free energy of solvation -109.048 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 116.614 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.722 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -112.770 kcal (6) G-S(sol) free energy of system = (1) + (5) 112.892 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.60 seconds