Wall clock time and date at job start Wed Jan 15 2020 13:06:52 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 C 1.53007 * 115.54757 * 295.67128 * 4 2 1 6 6 N 1.46499 * 109.47161 * 34.41153 * 5 4 2 7 7 S 1.65598 * 119.99811 * 165.00240 * 6 5 4 8 8 O 1.42103 * 106.40359 * 178.54340 * 7 6 5 9 9 O 1.42102 * 106.40236 * 311.46228 * 7 6 5 10 10 C 1.76199 * 107.21896 * 65.00382 * 7 6 5 11 11 C 1.38235 * 119.99888 * 270.27200 * 10 7 6 12 12 C 1.38236 * 120.00249 * 179.97438 * 11 10 7 13 13 C 1.38230 * 119.99776 * 359.97438 * 12 11 10 14 Xx 1.80995 * 120.00124 * 179.97438 * 13 12 11 15 14 F 9.79253 * 103.62324 * 88.20653 * 4 1 2 16 15 F 1.61006 * 90.00323 * 134.99975 * 14 13 12 17 16 F 1.60996 * 90.00005 * 314.99785 * 14 13 12 18 17 F 1.61001 * 90.00491 * 224.99779 * 14 13 12 19 18 F 1.61004 * 89.99999 * 44.99735 * 14 13 12 20 19 C 1.38241 * 119.99945 * 359.95463 * 13 12 11 21 20 C 1.38226 * 120.00051 * 90.00121 * 10 7 6 22 21 C 1.52994 * 117.50201 * 81.37379 * 4 2 1 23 22 C 1.52994 * 60.00207 * 107.49523 * 22 4 2 24 23 H 1.08998 * 109.47490 * 154.41623 * 5 4 2 25 24 H 1.09003 * 109.46806 * 274.41272 * 5 4 2 26 25 H 0.96997 * 119.99844 * 345.00398 * 6 5 4 27 26 H 1.08008 * 120.00304 * 359.97438 * 11 10 7 28 27 H 1.07998 * 120.00352 * 179.97438 * 12 11 10 29 28 H 1.08005 * 119.99613 * 180.02562 * 20 13 12 30 29 H 1.08000 * 120.00286 * 0.20453 * 21 10 7 31 30 H 1.09008 * 117.50421 * 214.98213 * 22 4 2 32 31 H 1.09001 * 117.49919 * 0.02562 * 22 4 2 33 32 H 1.09002 * 117.50144 * 252.51561 * 23 22 4 34 33 H 1.08998 * 117.50321 * 107.49062 * 23 22 4 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 6 1.7849 -2.1696 1.2544 6 7 0.4172 -2.0130 1.7556 7 16 -0.1893 -3.0905 2.8571 8 8 -1.5054 -2.6517 3.1649 9 8 0.0994 -4.3867 2.3515 10 6 0.7531 -2.9116 4.3351 11 6 1.8946 -3.6684 4.5228 12 6 2.6343 -3.5277 5.6821 13 6 2.2328 -2.6298 6.6534 14 9 4.0609 -2.2843 9.5232 15 9 3.0900 -0.8446 8.0486 16 9 3.3118 -4.0475 8.2948 17 9 1.8452 -2.4732 9.0396 18 9 4.5568 -2.4190 7.3038 19 6 1.0921 -1.8720 6.4651 20 6 0.3541 -2.0105 5.3044 21 6 2.1499 -2.0249 -1.3322 22 6 3.3439 -1.3323 -0.6723 23 1 1.9621 -3.2151 1.0023 24 1 2.4916 -1.8564 2.0230 25 1 -0.1330 -1.2783 1.4421 26 1 2.2085 -4.3696 3.7637 27 1 3.5258 -4.1192 5.8290 28 1 0.7787 -1.1702 7.2239 29 1 -0.5370 -1.4184 5.1573 30 1 2.1324 -3.1148 -1.3237 31 1 1.7216 -1.5544 -2.2173 32 1 3.7009 -0.4063 -1.1231 33 1 4.1119 -1.9665 -0.2296 RHF calculation, no. of doubly occupied orbitals= 63 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300010966671.mol2 34 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 13:06:52 Heat of formation + Delta-G solvation = 239.304679 kcal Electronic energy + Delta-G solvation = -31225.378317 eV Core-core repulsion = 25582.858023 eV Total energy + Delta-G solvation = -5642.520294 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 7.92 seconds Orbital eigenvalues (eV) -43.86696 -41.25703 -40.67127 -40.20730 -40.13012 -40.07267 -39.99995 -39.85914 -38.89948 -38.61103 -37.22708 -36.21470 -32.55208 -32.20960 -28.74894 -26.23792 -24.11169 -24.09050 -23.95187 -21.99413 -21.05557 -19.70002 -19.52576 -18.88705 -18.60458 -18.42665 -17.50138 -16.72737 -16.31630 -16.21449 -15.76880 -15.69905 -15.26373 -14.97757 -14.87971 -14.51669 -13.98711 -13.80801 -13.44903 -13.39872 -13.37275 -12.91640 -12.75989 -12.64537 -12.54829 -12.50343 -11.92166 -11.75325 -11.39010 -11.14349 -11.06085 -10.89292 -10.73485 -10.57506 -10.41536 -10.14397 -10.00836 -9.98760 -9.64850 -9.36865 -9.36201 -9.29575 -8.29047 -5.89191 -2.79584 -1.21901 -0.97472 -0.56085 -0.30531 -0.15407 0.69820 1.32835 1.47293 1.95310 2.08665 2.13064 2.41735 2.55888 2.92205 3.31429 3.44284 3.60055 3.68007 3.76495 3.88716 3.99825 4.04884 4.08859 4.33238 4.37298 4.40617 4.53902 4.61084 4.63184 4.65185 4.73422 5.25217 5.34631 5.47754 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.014546 B = 0.003553 C = 0.003303 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1924.419328 B = 7879.862556 C = 8476.120922 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.248 6.248 2 C 0.553 3.447 3 O -0.243 6.243 4 C -0.082 4.082 5 C 0.093 3.907 6 N -1.069 6.069 7 S 2.756 3.244 8 O -0.952 6.952 9 O -0.919 6.919 10 C -0.714 4.714 11 C 0.048 3.952 12 C -0.179 4.179 13 C 0.485 3.515 14 F -0.342 7.342 15 F -0.598 7.598 16 F -0.571 7.571 17 F -0.590 7.590 18 F -0.573 7.573 19 C -0.189 4.189 20 C 0.036 3.964 21 C -0.003 4.003 22 C -0.088 4.088 23 H 0.292 0.708 24 H 0.178 0.822 25 H 0.433 0.567 26 H 0.246 0.754 27 H 0.139 0.861 28 H 0.121 0.879 29 H 0.209 0.791 30 H 0.217 0.783 31 H 0.180 0.820 32 H 0.182 0.818 33 H 0.193 0.807 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -12.795 2.174 -71.755 72.919 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 -0.145 6.145 2 C 0.363 3.637 3 O -0.141 6.141 4 C -0.089 4.089 5 C -0.028 4.028 6 N -0.843 5.843 7 S 2.837 3.163 8 O -0.942 6.942 9 O -0.909 6.909 10 C -0.793 4.793 11 C 0.030 3.970 12 C -0.198 4.198 13 C 0.475 3.525 14 F -0.342 7.342 15 F -0.595 7.595 16 F -0.569 7.569 17 F -0.588 7.588 18 F -0.571 7.571 19 C -0.208 4.208 20 C 0.018 3.982 21 C -0.041 4.041 22 C -0.125 4.125 23 H 0.305 0.695 24 H 0.195 0.805 25 H 0.278 0.722 26 H 0.262 0.738 27 H 0.157 0.843 28 H 0.139 0.861 29 H 0.225 0.775 30 H 0.234 0.766 31 H 0.198 0.802 32 H 0.199 0.801 33 H 0.210 0.790 Dipole moment (debyes) X Y Z Total from point charges -13.667 2.068 -71.750 73.069 hybrid contribution 1.203 1.694 3.811 4.340 sum -12.464 3.761 -67.939 69.175 Atomic orbital electron populations 1.91323 1.10642 1.47872 1.64657 1.21782 0.86932 0.82744 0.72231 1.91497 1.61484 0.96766 1.64337 1.28382 1.11352 0.65470 1.03739 1.23784 0.84125 0.99121 0.95777 1.56513 1.25238 1.45642 1.56936 1.00929 0.71561 0.73000 0.70766 1.93658 1.34600 1.82108 1.83832 1.93660 1.84621 1.35019 1.77581 1.31709 1.13882 1.09518 1.24227 1.21539 0.88522 0.94565 0.92373 1.21997 1.05320 0.99778 0.92679 1.25632 0.78431 0.92772 0.55642 2.00000 1.78808 1.66288 1.89117 1.99879 1.99141 1.74148 1.86356 1.99879 1.90363 1.68935 1.97684 1.99880 1.73281 1.93102 1.92507 1.99875 1.84678 1.94873 1.77641 1.21856 0.94148 1.03122 1.01697 1.21195 0.96317 0.94613 0.86109 1.26752 0.83584 1.06310 0.87408 1.25666 0.88794 1.04234 0.93762 0.69491 0.80542 0.72161 0.73761 0.84309 0.86075 0.77467 0.76616 0.80223 0.80083 0.79006 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 195. 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 -0.25 3.42 15.51 19.05 0.30 3.71 16 2 C 0.55 -10.40 6.91 71.23 0.49 -9.91 16 3 O -0.24 2.99 17.57 19.04 0.33 3.33 16 4 C -0.08 2.39 2.45 -52.93 -0.13 2.26 16 5 C 0.09 -2.27 6.35 86.38 0.55 -1.72 16 6 N -1.07 13.35 5.90 -187.48 -1.11 12.24 16 7 S 2.76 7.20 5.74 -56.49 -0.32 6.87 16 8 O -0.95 -10.92 17.28 -128.00 -2.21 -13.14 16 9 O -0.92 -1.67 16.76 -128.00 -2.15 -3.81 16 10 C -0.71 -13.79 5.95 22.27 0.13 -13.66 16 11 C 0.05 1.16 9.52 22.27 0.21 1.37 16 12 C -0.18 -9.54 8.62 22.27 0.19 -9.35 16 13 C 0.48 36.04 4.82 22.27 0.11 36.14 16 14 F -0.34 -41.88 16.66 44.97 0.75 -41.13 16 15 F -0.60 -66.31 15.31 44.97 0.69 -65.62 16 16 F -0.57 -63.13 15.31 44.97 0.69 -62.44 16 17 F -0.59 -66.82 15.31 44.97 0.69 -66.13 16 18 F -0.57 -61.66 15.32 44.97 0.69 -60.98 16 19 C -0.19 -11.14 8.62 22.27 0.19 -10.95 16 20 C 0.04 1.15 9.52 22.27 0.21 1.36 16 21 C 0.00 0.12 9.88 30.59 0.30 0.42 16 22 C -0.09 3.15 9.77 30.59 0.30 3.45 16 23 H 0.29 -10.32 7.51 -2.39 -0.02 -10.34 16 24 H 0.18 -4.28 8.14 -2.39 -0.02 -4.30 16 25 H 0.43 -5.71 5.50 -96.75 -0.53 -6.24 16 26 H 0.25 1.35 7.62 -2.91 -0.02 1.33 16 27 H 0.14 8.36 7.40 -2.91 -0.02 8.33 16 28 H 0.12 8.32 7.40 -2.91 -0.02 8.30 16 29 H 0.21 4.28 7.62 -2.91 -0.02 4.25 16 30 H 0.22 -9.83 8.05 -2.38 -0.02 -9.85 16 31 H 0.18 -7.44 8.14 -2.39 -0.02 -7.46 16 32 H 0.18 -6.40 7.98 -2.39 -0.02 -6.42 16 33 H 0.19 -7.49 8.14 -2.39 -0.02 -7.51 16 Total: -1.00 -317.73 322.60 0.17 -317.56 By element: Atomic # 1 Polarization: -29.17 SS G_CDS: -0.73 Total: -29.91 kcal Atomic # 6 Polarization: -3.13 SS G_CDS: 2.56 Total: -0.57 kcal Atomic # 7 Polarization: 13.35 SS G_CDS: -1.11 Total: 12.24 kcal Atomic # 8 Polarization: -6.18 SS G_CDS: -3.73 Total: -9.90 kcal Atomic # 9 Polarization: -299.80 SS G_CDS: 3.50 Total: -296.30 kcal Atomic # 16 Polarization: 7.20 SS G_CDS: -0.32 Total: 6.87 kcal Total: -317.73 0.17 -317.56 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. REAL300010966671.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 556.866 kcal (2) G-P(sol) polarization free energy of solvation -317.733 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 239.133 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.172 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -317.561 kcal (6) G-S(sol) free energy of system = (1) + (5) 239.305 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.92 seconds