Wall clock time and date at job start Thu Jan 16 2020 21:49:16 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 1.53006 * 1 3 3 H 1.09000 * 109.47050 * 2 1 4 4 O 1.42906 * 109.46748 * 239.99822 * 2 1 3 5 5 N 1.41602 * 113.99485 * 84.99954 * 4 2 1 6 6 S 1.65596 * 119.99643 * 179.97438 * 5 4 2 7 7 O 1.42106 * 106.40469 * 178.54279 * 6 5 4 8 8 O 1.42098 * 106.40371 * 311.46257 * 6 5 4 9 9 C 1.76199 * 107.21774 * 65.00206 * 6 5 4 10 10 C 1.38231 * 120.00239 * 270.26897 * 9 6 5 11 11 C 1.38233 * 120.00246 * 179.97438 * 10 9 6 12 12 C 1.38229 * 120.00149 * 359.97438 * 11 10 9 13 Xx 1.81000 * 120.00361 * 179.97438 * 12 11 10 14 13 F 9.46265 * 63.44156 * 225.83293 * 2 1 3 15 14 F 1.61003 * 90.00026 * 134.99623 * 13 12 11 16 15 F 1.60998 * 89.99761 * 314.99847 * 13 12 11 17 16 F 1.60999 * 89.99956 * 224.99732 * 13 12 11 18 17 F 1.61005 * 89.99831 * 44.99908 * 13 12 11 19 18 C 1.38242 * 119.99955 * 359.95240 * 12 11 10 20 19 C 1.38234 * 119.99657 * 359.85570 * 19 12 11 21 20 C 1.50697 * 109.47239 * 120.00336 * 2 1 3 22 21 O 1.21926 * 120.00344 * 114.99816 * 21 2 1 23 22 O 1.21923 * 119.99804 * 294.99716 * 21 2 1 24 23 H 1.09001 * 109.47002 * 299.99734 * 1 2 3 25 24 H 1.08993 * 109.46955 * 60.00171 * 1 2 3 26 25 H 1.09000 * 109.47050 * 179.97438 * 1 2 3 27 26 H 0.97003 * 120.00173 * 0.02562 * 5 4 2 28 27 H 1.08002 * 119.99962 * 359.97438 * 10 9 6 29 28 H 1.08005 * 120.00162 * 179.97438 * 11 10 9 30 29 H 1.07992 * 120.00103 * 180.02562 * 19 12 11 31 30 H 1.08004 * 119.99971 * 179.97438 * 20 19 12 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 1 1.8934 1.0277 0.0000 4 8 2.0063 -0.6737 -1.1668 5 7 2.0919 0.1521 -2.3139 6 16 2.6272 -0.4773 -3.7491 7 8 2.5652 0.5784 -4.6983 8 8 3.8216 -1.1886 -3.4547 9 6 1.4463 -1.6794 -4.2641 10 6 1.5818 -2.9962 -3.8659 11 6 0.6551 -3.9392 -4.2695 12 6 -0.4074 -3.5653 -5.0708 13 9 -2.7008 -5.8974 -6.0714 14 9 -2.8141 -3.7807 -5.2421 15 9 -0.4266 -5.8194 -5.9576 16 9 -1.5665 -4.2114 -7.0974 17 9 -1.6743 -5.3888 -4.1023 18 6 -0.5437 -2.2482 -5.4678 19 6 0.3808 -1.3045 -5.0609 20 6 2.0324 -0.7105 1.2304 21 8 2.6563 -1.7522 1.1208 22 8 1.8149 -0.2435 2.3354 23 1 -0.3633 0.5138 0.8900 24 1 -0.3633 0.5138 -0.8899 25 1 -0.3633 -1.0277 -0.0005 26 1 1.8378 1.0866 -2.2589 27 1 2.4117 -3.2883 -3.2395 28 1 0.7612 -4.9681 -3.9588 29 1 -1.3740 -1.9560 -6.0935 30 1 0.2745 -0.2755 -5.3713 RHF calculation, no. of doubly occupied orbitals= 61 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300017805549.mol2 31 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 21:49:16 Heat of formation + Delta-G solvation = 219.069391 kcal Electronic energy + Delta-G solvation = -29964.965790 eV Core-core repulsion = 24286.649596 eV Total energy + Delta-G solvation = -5678.316194 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 338.035 amu Computer time = 9.77 seconds Orbital eigenvalues (eV) -43.80234 -41.64145 -40.87021 -40.63429 -40.15174 -40.09023 -40.02446 -39.97829 -38.90768 -38.83718 -37.47050 -34.90172 -32.52567 -32.33550 -32.20927 -26.93938 -24.07752 -24.00675 -23.21060 -21.88702 -21.06544 -19.99588 -19.34867 -18.92619 -18.72237 -18.67433 -17.22950 -17.02608 -16.26131 -16.21511 -15.95335 -15.60404 -14.87501 -14.64112 -14.39302 -14.07855 -13.96678 -13.75540 -13.62876 -13.56777 -13.52654 -13.43678 -12.83069 -12.62724 -12.12575 -12.07917 -11.58573 -11.32054 -11.01066 -10.98539 -10.67504 -10.54350 -10.47463 -10.28700 -10.04401 -9.98341 -9.77750 -9.65199 -9.27490 -8.64465 -8.53599 -5.91975 -2.80660 -1.78497 -1.01552 -0.55883 -0.34408 -0.27556 -0.11968 0.63946 1.50144 2.00873 2.13299 2.21792 2.60470 2.86701 3.16905 3.36181 3.51212 3.69903 3.88194 3.91995 4.09659 4.24297 4.35721 4.41320 4.44879 4.65210 4.66668 4.83542 5.19546 5.36707 5.51271 Molecular weight = 338.04amu Principal moments of inertia in cm(-1) A = 0.013832 B = 0.004052 C = 0.003544 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2023.844976 B = 6908.083262 C = 7898.886403 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.172 4.172 2 C 0.189 3.811 3 H 0.288 0.712 4 O -0.022 6.022 5 N -0.874 5.874 6 S 2.762 3.238 7 O -0.885 6.885 8 O -0.919 6.919 9 C -0.708 4.708 10 C 0.044 3.956 11 C -0.186 4.186 12 C 0.473 3.527 13 F -0.279 7.279 14 F -0.578 7.578 15 F -0.602 7.602 16 F -0.588 7.588 17 F -0.598 7.598 18 C -0.183 4.183 19 C 0.051 3.949 20 C 0.532 3.468 21 O -0.213 6.213 22 O -0.236 6.236 23 H 0.175 0.825 24 H 0.234 0.766 25 H 0.119 0.881 26 H 0.473 0.527 27 H 0.218 0.782 28 H 0.125 0.875 29 H 0.129 0.871 30 H 0.233 0.767 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 27.837 46.658 39.007 66.884 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 -0.226 4.226 2 C 0.114 3.886 3 H 0.303 0.697 4 O -0.024 6.024 5 N -0.687 5.687 6 S 2.844 3.156 7 O -0.876 6.876 8 O -0.909 6.909 9 C -0.790 4.790 10 C 0.026 3.974 11 C -0.205 4.205 12 C 0.463 3.537 13 F -0.279 7.279 14 F -0.575 7.575 15 F -0.598 7.598 16 F -0.586 7.586 17 F -0.596 7.596 18 C -0.202 4.202 19 C 0.033 3.967 20 C 0.337 3.663 21 O -0.110 6.110 22 O -0.131 6.131 23 H 0.193 0.807 24 H 0.248 0.752 25 H 0.137 0.863 26 H 0.323 0.677 27 H 0.234 0.766 28 H 0.142 0.858 29 H 0.147 0.853 30 H 0.250 0.750 Dipole moment (debyes) X Y Z Total from point charges 28.883 46.157 39.032 66.995 hybrid contribution -2.291 -2.727 -0.651 3.621 sum 26.592 43.430 38.382 63.769 Atomic orbital electron populations 1.24787 0.75869 1.08498 1.13442 1.29487 0.93219 0.96384 0.69528 0.69688 1.90655 1.73267 1.25883 1.12638 1.59565 1.81278 1.21371 1.06518 1.01173 0.71262 0.72173 0.70976 1.93799 1.85561 1.54640 1.53555 1.93687 1.40850 1.73877 1.82461 1.31315 1.18760 1.12421 1.16481 1.21265 0.93757 0.88543 0.93872 1.21863 0.93484 1.04345 1.00838 1.25789 0.69954 0.70820 0.87152 1.99918 1.93999 1.43131 1.90857 1.99872 1.91728 1.68716 1.97210 1.99885 1.89453 1.73622 1.96811 1.99892 1.98432 1.75098 1.85155 1.99896 1.98088 1.91089 1.70487 1.21848 1.04637 0.88913 1.04834 1.21391 0.86293 0.99541 0.89489 1.22546 0.75854 0.83015 0.84835 1.91588 1.50264 1.22017 1.47157 1.91526 1.64046 1.61067 0.96461 0.80735 0.75161 0.86312 0.67684 0.76562 0.85753 0.85341 0.75040 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 236. 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 -0.17 5.43 9.52 71.98 0.68 6.12 16 2 C 0.19 -5.89 3.34 29.85 0.10 -5.79 16 3 H 0.29 -13.49 7.94 -2.39 -0.02 -13.51 16 4 O -0.02 0.44 10.67 -19.04 -0.20 0.24 16 5 N -0.87 17.19 6.89 37.02 0.26 17.45 16 6 S 2.76 -2.56 6.00 -56.49 -0.34 -2.90 16 7 O -0.89 -1.67 17.28 -128.00 -2.21 -3.88 16 8 O -0.92 -5.16 17.28 -127.31 -2.20 -7.36 16 9 C -0.71 -12.21 5.97 22.27 0.13 -12.08 16 10 C 0.04 1.23 9.52 22.27 0.21 1.44 16 11 C -0.19 -10.39 8.62 22.27 0.19 -10.19 16 12 C 0.47 34.56 4.82 22.27 0.11 34.67 16 13 F -0.28 -33.21 16.67 44.97 0.75 -32.46 16 14 F -0.58 -61.55 15.31 44.97 0.69 -60.86 16 15 F -0.60 -66.86 15.32 44.97 0.69 -66.17 16 16 F -0.59 -64.70 15.31 44.97 0.69 -64.01 16 17 F -0.60 -64.25 15.31 44.97 0.69 -63.57 16 18 C -0.18 -9.95 8.62 22.27 0.19 -9.76 16 19 C 0.05 1.31 9.52 22.27 0.21 1.52 16 20 C 0.53 -11.26 7.41 71.23 0.53 -10.74 16 21 O -0.21 2.27 17.41 25.14 0.44 2.70 16 22 O -0.24 4.28 17.95 19.04 0.34 4.62 16 23 H 0.17 -6.37 8.14 -2.39 -0.02 -6.39 16 24 H 0.23 -8.52 8.14 -2.39 -0.02 -8.54 16 25 H 0.12 -2.86 8.14 -2.39 -0.02 -2.88 16 26 H 0.47 -15.59 8.56 -96.74 -0.83 -16.41 16 27 H 0.22 3.21 7.62 -2.91 -0.02 3.19 16 28 H 0.12 8.08 7.40 -2.91 -0.02 8.06 16 29 H 0.13 8.04 7.40 -2.91 -0.02 8.02 16 30 H 0.23 2.34 7.62 -2.91 -0.02 2.31 16 Total: -1.00 -308.11 309.72 0.95 -307.16 By element: Atomic # 1 Polarization: -25.15 SS G_CDS: -0.99 Total: -26.15 kcal Atomic # 6 Polarization: -7.17 SS G_CDS: 2.36 Total: -4.81 kcal Atomic # 7 Polarization: 17.19 SS G_CDS: 0.26 Total: 17.45 kcal Atomic # 8 Polarization: 0.16 SS G_CDS: -3.84 Total: -3.67 kcal Atomic # 9 Polarization: -290.57 SS G_CDS: 3.50 Total: -287.07 kcal Atomic # 16 Polarization: -2.56 SS G_CDS: -0.34 Total: -2.90 kcal Total: -308.11 0.95 -307.16 kcal The number of atoms in the molecule is 30 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. REAL300017805549.mol2 31 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 526.225 kcal (2) G-P(sol) polarization free energy of solvation -308.108 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 218.117 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.952 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -307.156 kcal (6) G-S(sol) free energy of system = (1) + (5) 219.069 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.77 seconds