Wall clock time and date at job start Tue Jan 14 2020 11:03:53 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 1.53005 * 1 3 3 C 1.50701 * 110.79705 * 2 1 4 4 O 1.21914 * 120.00395 * 273.29189 * 3 2 1 5 5 O 1.21929 * 119.99656 * 93.29341 * 3 2 1 6 6 C 1.54615 * 110.73913 * 123.28882 * 2 1 3 7 7 C 1.54009 * 105.04399 * 96.49121 * 6 2 1 8 8 N 1.47492 * 107.07931 * 358.69268 * 7 6 2 9 9 C 1.34773 * 127.03056 * 205.40733 * 8 7 6 10 10 O 1.21582 * 120.00332 * 180.02562 * 9 8 7 11 11 N 1.34782 * 120.00190 * 0.03003 * 9 8 7 12 12 C 1.39187 * 119.99912 * 175.44288 * 11 9 8 13 13 C 1.35157 * 120.01220 * 35.00215 * 12 11 9 14 14 C 1.40123 * 122.28089 * 179.71771 * 13 12 11 15 15 C 1.34674 * 122.50316 * 0.56543 * 14 13 12 16 16 C 1.47643 * 120.35345 * 359.72819 * 15 14 13 17 17 C 1.48117 * 117.50027 * 0.02562 * 16 15 14 18 18 N 1.32244 * 116.67188 * 179.97438 * 17 16 15 19 Xx 1.67116 * 100.50194 * 359.97438 * 18 17 16 20 19 N 1.32730 * 125.97031 * 179.97438 * 16 15 14 21 20 C 1.48115 * 105.93491 * 25.44829 * 8 7 6 22 21 H 1.09000 * 109.46826 * 296.70378 * 1 2 3 23 22 H 1.08992 * 109.47025 * 56.70876 * 1 2 3 24 23 H 1.08997 * 109.46649 * 176.71008 * 1 2 3 25 24 H 1.08995 * 110.33080 * 337.60011 * 6 2 1 26 25 H 1.08999 * 110.32729 * 215.37667 * 6 2 1 27 26 H 1.08997 * 109.91685 * 118.04901 * 7 6 2 28 27 H 1.08998 * 109.91534 * 239.14152 * 7 6 2 29 28 H 0.96997 * 119.99810 * 355.44381 * 11 9 8 30 29 H 1.08000 * 118.85838 * 359.97438 * 13 12 11 31 30 H 1.07996 * 118.74684 * 180.30102 * 14 13 12 32 31 H 1.07999 * 119.82538 * 179.75538 * 15 14 13 33 32 H 1.09006 * 110.66242 * 79.14894 * 21 8 7 34 33 H 1.08990 * 110.66039 * 202.26197 * 21 8 7 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 2.0651 1.4088 0.0000 4 8 2.2249 2.0003 -1.0540 5 8 2.3383 1.9571 1.0542 6 6 2.0776 -0.7936 1.2087 7 6 2.3764 -2.2014 0.6603 8 7 1.9872 -2.2038 -0.7623 9 6 1.6235 -3.2697 -1.5025 10 8 1.3262 -3.1245 -2.6725 11 7 1.5893 -4.4967 -0.9459 12 6 1.1235 -5.5822 -1.6822 13 6 1.3630 -5.6508 -3.0106 14 6 0.9215 -6.7238 -3.7962 15 6 0.2197 -7.7537 -3.2858 16 6 -0.1110 -7.7912 -1.8474 17 6 0.3565 -6.6635 -1.0086 18 7 0.0509 -6.7135 0.2771 19 7 -0.7938 -8.7468 -1.2291 20 6 2.0787 -0.7953 -1.2113 21 1 -0.3633 0.4618 0.9181 22 1 -0.3633 0.5640 -0.8590 23 1 -0.3632 -1.0260 -0.0590 24 1 1.3280 -0.8461 1.9982 25 1 2.9910 -0.3314 1.5828 26 1 3.4404 -2.4185 0.7544 27 1 1.7963 -2.9441 1.2081 28 1 1.8893 -4.6233 -0.0322 29 1 1.9175 -4.8529 -3.4822 30 1 1.1490 -6.7227 -4.8519 31 1 -0.1027 -8.5567 -3.9321 32 1 3.1146 -0.5225 -1.4131 33 1 1.4581 -0.6313 -2.0921 RHF calculation, no. of doubly occupied orbitals= 52 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) 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 REAL300013458591.mol2 34 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:03:53 Heat of formation + Delta-G solvation = 26.501905 kcal Electronic energy + Delta-G solvation = -22530.315156 eV Core-core repulsion = 18901.722189 eV Total energy + Delta-G solvation = -3628.592967 eV No. of doubly occupied orbitals = 52 Molecular weight (most abundant/longest-lived isotopes) = 273.113 amu Computer time = 2.42 seconds Orbital eigenvalues (eV) -42.08289 -40.65032 -39.50177 -38.13110 -36.29170 -35.16986 -34.92993 -33.85086 -32.65746 -30.65119 -29.66679 -27.77676 -26.50899 -24.97886 -22.95435 -22.61145 -22.05682 -20.63213 -19.73943 -19.04545 -17.90420 -17.57175 -16.88706 -16.68658 -16.53922 -15.96006 -15.75259 -15.63420 -15.11387 -14.94353 -14.84930 -14.50290 -14.20036 -14.03769 -13.71138 -13.34119 -13.27631 -13.10768 -12.93046 -12.53415 -12.47086 -11.85264 -11.81420 -11.72585 -11.41591 -11.06356 -10.33670 -10.23620 -9.90980 -9.46442 -9.21201 -8.93883 -2.80852 -1.31294 0.52645 0.92822 1.12196 1.79079 2.40607 2.46535 2.79772 3.02849 3.35361 3.52320 3.56522 3.57497 3.98365 4.07746 4.15871 4.18281 4.27758 4.31867 4.54561 4.56078 4.61465 4.65174 4.75713 4.80827 4.87887 4.92795 5.05545 5.12877 5.19545 5.22627 5.28871 5.34719 5.40766 5.71332 5.81003 6.60615 7.13788 8.02410 8.35598 Molecular weight = 273.11amu Principal moments of inertia in cm(-1) A = 0.035998 B = 0.004640 C = 0.004342 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 777.643084 B = 6033.424214 C = 6447.553994 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.106 4.106 2 C -0.141 4.141 3 C 0.491 3.509 4 O -0.733 6.733 5 O -0.729 6.729 6 C -0.104 4.104 7 C 0.104 3.896 8 N -0.625 5.625 9 C 0.728 3.272 10 O -0.589 6.589 11 N -0.657 5.657 12 C 0.199 3.801 13 C -0.111 4.111 14 C 0.001 3.999 15 C -0.099 4.099 16 C 0.193 3.807 17 C 0.159 3.841 18 N -0.442 5.442 19 N -0.327 5.327 20 C 0.166 3.834 21 H 0.053 0.947 22 H 0.041 0.959 23 H 0.070 0.930 24 H 0.084 0.916 25 H 0.064 0.936 26 H 0.093 0.907 27 H 0.098 0.902 28 H 0.419 0.581 29 H 0.160 0.840 30 H 0.203 0.797 31 H 0.206 0.794 32 H 0.061 0.939 33 H 0.072 0.928 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.655 -23.581 -8.341 25.021 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 -0.164 4.164 2 C -0.144 4.144 3 C 0.329 3.671 4 O -0.651 6.651 5 O -0.647 6.647 6 C -0.142 4.142 7 C -0.018 4.018 8 N -0.361 5.361 9 C 0.431 3.569 10 O -0.467 6.467 11 N -0.304 5.304 12 C 0.094 3.906 13 C -0.138 4.138 14 C -0.022 4.022 15 C -0.125 4.125 16 C -0.037 4.037 17 C -0.076 4.076 18 N -0.199 5.199 19 N -0.083 5.083 20 C 0.042 3.958 21 H 0.072 0.928 22 H 0.060 0.940 23 H 0.089 0.911 24 H 0.103 0.897 25 H 0.083 0.917 26 H 0.111 0.889 27 H 0.116 0.884 28 H 0.257 0.743 29 H 0.178 0.822 30 H 0.220 0.780 31 H 0.222 0.778 32 H 0.079 0.921 33 H 0.091 0.909 Dipole moment (debyes) X Y Z Total from point charges -1.903 -24.260 -6.895 25.292 hybrid contribution 0.280 0.809 0.386 0.940 sum -1.623 -23.450 -6.509 24.391 Atomic orbital electron populations 1.21405 0.92284 1.01519 1.01165 1.22593 0.98021 0.97339 0.96468 1.18736 0.76517 0.86931 0.84911 1.90597 1.65390 1.70306 1.38795 1.90584 1.62985 1.72447 1.38671 1.22288 1.01924 0.93359 0.96630 1.22323 1.01864 0.97838 0.79778 1.47935 1.69400 1.06274 1.12441 1.15181 0.78197 0.79351 0.84180 1.90895 1.56354 1.84198 1.15248 1.42234 1.64808 1.04548 1.18784 1.17615 0.95031 0.86110 0.91806 1.21243 1.00846 1.00176 0.91576 1.21381 0.89734 0.88444 1.02677 1.22375 1.05994 1.04065 0.80036 1.27407 0.88646 0.93009 0.94615 1.25067 0.96128 0.93879 0.92486 1.87855 1.14328 1.10083 1.07627 1.87976 1.17482 0.98111 1.04742 1.21884 1.00320 0.77014 0.96542 0.92790 0.93993 0.91147 0.89747 0.91728 0.88907 0.88372 0.74260 0.82232 0.77998 0.77771 0.92100 0.90948 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 72. 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 -0.11 -4.42 8.47 71.98 0.61 -3.81 16 2 C -0.14 -6.52 0.91 -51.71 -0.05 -6.57 16 3 C 0.49 31.01 6.74 71.24 0.48 31.49 16 4 O -0.73 -51.43 17.47 19.07 0.33 -51.10 16 5 O -0.73 -50.57 17.01 19.03 0.32 -50.25 16 6 C -0.10 -3.86 5.77 31.49 0.18 -3.68 16 7 C 0.10 2.82 6.62 86.53 0.57 3.39 16 8 N -0.62 -19.94 3.19 -827.34 -2.64 -22.57 16 9 C 0.73 21.51 8.35 179.05 1.50 23.01 16 10 O -0.59 -19.91 13.94 -3.97 -0.06 -19.96 16 11 N -0.66 -15.08 5.30 -312.14 -1.65 -16.73 16 12 C 0.20 4.07 6.51 40.06 0.26 4.33 16 13 C -0.11 -1.67 8.55 22.02 0.19 -1.48 16 14 C 0.00 0.01 9.83 21.91 0.22 0.22 16 15 C -0.10 -0.75 10.27 23.94 0.25 -0.50 16 16 C 0.19 3.61 7.36 44.12 0.32 3.93 16 17 C 0.16 3.69 7.34 44.51 0.33 4.01 16 18 N -0.44 -12.96 19.00 -42.74 -0.81 -13.78 16 19 N -0.33 -7.87 19.04 -43.27 -0.82 -8.69 16 20 C 0.17 6.89 5.58 86.73 0.48 7.37 16 21 H 0.05 2.20 8.14 -2.39 -0.02 2.18 16 22 H 0.04 1.81 8.14 -2.39 -0.02 1.80 16 23 H 0.07 2.51 8.07 -2.39 -0.02 2.49 16 24 H 0.08 2.88 7.86 -2.39 -0.02 2.86 16 25 H 0.06 2.68 7.45 -2.39 -0.02 2.66 16 26 H 0.09 2.12 8.14 -2.39 -0.02 2.10 16 27 H 0.10 2.06 7.38 -2.39 -0.02 2.04 16 28 H 0.42 8.38 7.45 -92.71 -0.69 7.69 16 29 H 0.16 2.83 6.03 -2.91 -0.02 2.82 16 30 H 0.20 -0.58 8.06 -2.91 -0.02 -0.61 16 31 H 0.21 -0.01 8.06 -2.91 -0.02 -0.03 16 32 H 0.06 2.68 8.04 -2.38 -0.02 2.66 16 33 H 0.07 3.18 7.76 -2.39 -0.02 3.16 16 Total: -1.00 -88.64 287.84 -0.91 -89.55 By element: Atomic # 1 Polarization: 32.74 SS G_CDS: -0.92 Total: 31.81 kcal Atomic # 6 Polarization: 56.38 SS G_CDS: 5.34 Total: 61.72 kcal Atomic # 7 Polarization: -55.84 SS G_CDS: -5.93 Total: -61.77 kcal Atomic # 8 Polarization: -121.91 SS G_CDS: 0.60 Total: -121.31 kcal Total: -88.64 -0.91 -89.55 kcal The number of atoms in the molecule is 33 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. REAL300013458591.mol2 34 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 116.052 kcal (2) G-P(sol) polarization free energy of solvation -88.638 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 27.414 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.912 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -89.550 kcal (6) G-S(sol) free energy of system = (1) + (5) 26.502 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.42 seconds