Wall clock time and date at job start Mon Jan 13 2020 20:44:59 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 1.21930 * 119.99927 * 2 1 4 4 C 1.50697 * 120.00273 * 179.71910 * 2 1 3 5 5 C 1.52996 * 109.46898 * 351.16947 * 4 2 1 6 6 N 1.46500 * 115.55457 * 322.96867 * 5 4 2 7 7 S 1.65602 * 119.99521 * 291.72554 * 6 5 4 8 8 O 1.42099 * 106.39949 * 181.31590 * 7 6 5 9 9 O 1.42100 * 106.40112 * 314.22778 * 7 6 5 10 10 C 1.76195 * 107.21960 * 67.77076 * 7 6 5 11 11 C 1.38209 * 120.00122 * 263.95760 * 10 7 6 12 12 C 1.38259 * 120.00194 * 179.97438 * 11 10 7 13 13 C 1.38215 * 119.99525 * 359.97438 * 12 11 10 14 14 C 1.38255 * 120.00664 * 359.96903 * 13 12 11 15 Xx 1.80994 * 120.00290 * 179.97438 * 14 13 12 16 15 F 6.14337 * 73.69753 * 33.68082 * 2 1 3 17 16 F 1.60993 * 90.00240 * 315.00415 * 15 14 13 18 17 F 1.61007 * 89.99738 * 135.00502 * 15 14 13 19 18 F 1.60998 * 89.99821 * 45.00695 * 15 14 13 20 19 F 1.61001 * 90.00157 * 225.00199 * 15 14 13 21 20 C 1.38217 * 119.99263 * 359.82394 * 14 13 12 22 21 C 1.53014 * 117.49593 * 108.67339 * 5 4 2 23 22 C 1.53001 * 59.99770 * 107.48991 * 22 5 4 24 23 H 1.09000 * 109.47070 * 111.16885 * 4 2 1 25 24 H 1.09006 * 109.47091 * 231.17180 * 4 2 1 26 25 H 0.96994 * 120.00100 * 111.72097 * 6 5 4 27 26 H 1.08003 * 119.99887 * 359.97251 * 11 10 7 28 27 H 1.07994 * 120.00108 * 179.97438 * 12 11 10 29 28 H 1.08002 * 119.99675 * 179.97438 * 13 12 11 30 29 H 1.08007 * 119.99663 * 179.97438 * 21 14 13 31 30 H 1.09001 * 117.49795 * 214.98112 * 22 5 4 32 31 H 1.09003 * 117.49558 * 359.97438 * 22 5 4 33 32 H 1.09001 * 117.49530 * 252.50830 * 23 22 5 34 33 H 1.08994 * 117.49772 * 107.49172 * 23 22 5 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 1.8289 1.0560 0.0000 4 6 1.9728 -1.3050 0.0064 5 6 0.9934 -2.4583 0.2335 6 7 -0.1037 -2.1817 1.1642 7 16 0.2115 -1.9703 2.7761 8 8 -1.0440 -1.7532 3.4053 9 8 1.0986 -3.0148 3.1518 10 6 1.1159 -0.4669 2.9380 11 6 2.4961 -0.4946 3.0055 12 6 3.2058 0.6852 3.1320 13 6 2.5351 1.8923 3.1903 14 6 1.1545 1.9201 3.1216 15 9 -0.5053 4.9066 3.2699 16 9 1.2117 3.9608 4.4255 17 9 -0.6594 3.0407 1.9717 18 9 1.3281 4.1359 2.1583 19 9 -0.7757 2.8656 4.2389 20 6 0.4453 0.7410 2.9908 21 6 0.6990 -3.3791 -0.9526 22 6 1.5584 -3.8800 0.2100 23 1 2.4758 -1.4388 -0.9513 24 1 2.7125 -1.2935 0.8070 25 1 -1.0146 -2.1223 0.8362 26 1 3.0202 -1.4378 2.9596 27 1 4.2842 0.6635 3.1852 28 1 3.0895 2.8138 3.2896 29 1 -0.6332 0.7626 2.9375 30 1 -0.3111 -3.7791 -1.0407 31 1 1.2029 -3.1629 -1.8947 32 1 2.6279 -3.9936 0.0327 33 1 1.1136 -4.6095 0.8867 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. 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 REAL300008363339.mol2 34 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 20:44:59 Heat of formation + Delta-G solvation = 208.164823 kcal Electronic energy + Delta-G solvation = -33651.046361 eV Core-core repulsion = 28007.175741 eV Total energy + Delta-G solvation = -5643.870619 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 20.98 seconds Orbital eigenvalues (eV) -44.41771 -44.30915 -44.18243 -44.08842 -43.58491 -41.10248 -39.93569 -38.54632 -38.08455 -37.13210 -34.46644 -33.20347 -32.93762 -32.59423 -29.74379 -25.05393 -24.09257 -23.31200 -21.99666 -20.58412 -19.77571 -19.16651 -18.56768 -17.64818 -17.58987 -17.00825 -16.17189 -15.95909 -15.87844 -15.72462 -15.46376 -15.22703 -15.11918 -15.08797 -14.81271 -14.76549 -14.44690 -14.19452 -14.18004 -14.11419 -14.06255 -13.83437 -13.74836 -13.70405 -13.62863 -13.55676 -13.37656 -13.26211 -13.03838 -12.93875 -12.44685 -12.28355 -12.20270 -11.96251 -11.90361 -11.50135 -11.27432 -10.87098 -10.64723 -10.38487 -9.87404 -9.77443 -9.09762 -5.28253 -4.83400 -3.27489 -1.08016 -0.74178 -0.64857 1.55641 1.80278 2.49031 2.64241 2.80255 2.86476 3.20966 3.36468 3.39001 3.43804 3.66462 3.82369 4.04667 4.05861 4.13318 4.20145 4.28416 4.45565 4.49544 4.85850 4.90139 4.92719 4.95157 5.04079 5.15653 5.32189 5.39731 6.12639 8.45127 8.74418 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.016281 B = 0.005521 C = 0.005188 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1719.335911 B = 5070.591460 C = 5395.918543 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.712 6.712 2 C 0.476 3.524 3 O -0.734 6.734 4 C -0.170 4.170 5 C 0.089 3.911 6 N -1.044 6.044 7 S 2.718 3.282 8 O -0.982 6.982 9 O -0.933 6.933 10 C -0.635 4.635 11 C -0.005 4.005 12 C -0.047 4.047 13 C -0.057 4.057 14 C 0.328 3.672 15 F -0.220 7.220 16 F -0.160 7.160 17 F -0.147 7.147 18 F -0.150 7.150 19 F -0.184 7.184 20 C -0.012 4.012 21 C -0.160 4.160 22 C -0.148 4.148 23 H 0.088 0.912 24 H 0.092 0.908 25 H 0.422 0.578 26 H 0.222 0.778 27 H 0.250 0.750 28 H 0.206 0.794 29 H 0.161 0.839 30 H 0.105 0.895 31 H 0.106 0.894 32 H 0.128 0.872 33 H 0.110 0.890 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.048 -13.287 4.831 17.943 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 -0.629 6.629 2 C 0.314 3.686 3 O -0.653 6.653 4 C -0.211 4.211 5 C -0.001 4.001 6 N -0.802 5.802 7 S 2.802 3.198 8 O -0.973 6.973 9 O -0.923 6.923 10 C -0.716 4.716 11 C -0.023 4.023 12 C -0.064 4.064 13 C -0.074 4.074 14 C 0.323 3.677 15 F -0.220 7.220 16 F -0.159 7.159 17 F -0.146 7.146 18 F -0.149 7.149 19 F -0.183 7.183 20 C -0.031 4.031 21 C -0.199 4.199 22 C -0.186 4.186 23 H 0.107 0.893 24 H 0.110 0.890 25 H 0.259 0.741 26 H 0.239 0.761 27 H 0.266 0.734 28 H 0.223 0.777 29 H 0.178 0.822 30 H 0.123 0.877 31 H 0.124 0.876 32 H 0.146 0.854 33 H 0.129 0.871 Dipole moment (debyes) X Y Z Total from point charges 10.787 -13.490 5.592 18.155 hybrid contribution -1.509 2.628 -0.814 3.137 sum 9.278 -10.863 4.778 15.064 Atomic orbital electron populations 1.90614 1.19222 1.91072 1.61948 1.18806 0.86429 0.87496 0.75848 1.90653 1.74378 1.36647 1.63663 1.22582 0.98539 0.96323 1.03642 1.20248 0.90834 0.91132 0.97842 1.54380 1.15832 1.85669 1.24354 1.01496 0.72855 0.72904 0.72557 1.93579 1.42398 1.86352 1.74926 1.93591 1.66734 1.50078 1.81919 1.31934 1.09017 1.14203 1.16480 1.22208 0.90419 1.03716 0.85963 1.22389 1.03541 0.84159 0.96332 1.22706 0.86318 1.04170 0.94242 1.27584 0.81033 0.45219 1.13879 2.00000 1.99657 1.99958 1.22347 1.99915 1.93362 1.96356 1.26275 1.99928 1.98149 1.91906 1.24601 1.99925 1.87668 1.97626 1.29695 1.99916 1.96195 1.87209 1.34960 1.21075 1.04430 0.85696 0.91915 1.23341 1.02292 1.00946 0.93298 1.23659 1.01502 0.93379 1.00096 0.89327 0.88992 0.74108 0.76127 0.73439 0.77713 0.82171 0.87709 0.87553 0.85401 0.87131 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 523. 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 -0.71 -40.18 14.98 19.05 0.29 -39.90 16 2 C 0.48 24.04 5.23 71.24 0.37 24.41 16 3 O -0.73 -42.49 18.00 19.02 0.34 -42.14 16 4 C -0.17 -5.96 5.23 29.85 0.16 -5.80 16 5 C 0.09 2.67 1.95 3.61 0.01 2.68 16 6 N -1.04 -34.05 3.92 -152.20 -0.60 -34.64 16 7 S 2.72 85.30 5.73 -56.49 -0.32 84.97 16 8 O -0.98 -36.88 17.46 -128.00 -2.23 -39.12 16 9 O -0.93 -25.77 16.40 -128.00 -2.10 -27.87 16 10 C -0.64 -20.25 3.58 22.27 0.08 -20.17 16 11 C -0.01 -0.11 7.15 22.27 0.16 0.05 16 12 C -0.05 -0.85 10.05 22.27 0.22 -0.62 16 13 C -0.06 -1.59 8.62 22.27 0.19 -1.40 16 14 C 0.33 13.05 4.82 22.27 0.11 13.15 16 15 F -0.22 -12.17 16.66 44.97 0.75 -11.42 16 16 F -0.16 -7.00 15.31 44.97 0.69 -6.31 16 17 F -0.15 -8.47 15.31 44.97 0.69 -7.78 16 18 F -0.15 -7.63 15.32 44.97 0.69 -6.94 16 19 F -0.18 -9.12 15.31 44.97 0.69 -8.44 16 20 C -0.01 -0.49 7.04 22.27 0.16 -0.34 16 21 C -0.16 -3.85 10.10 30.60 0.31 -3.54 16 22 C -0.15 -3.07 9.69 30.60 0.30 -2.77 16 23 H 0.09 2.91 7.92 -2.39 -0.02 2.89 16 24 H 0.09 2.58 5.71 -2.38 -0.01 2.56 16 25 H 0.42 14.05 8.77 -96.75 -0.85 13.20 16 26 H 0.22 2.69 7.31 -2.91 -0.02 2.67 16 27 H 0.25 1.02 8.06 -2.91 -0.02 1.00 16 28 H 0.21 4.69 7.40 -2.91 -0.02 4.67 16 29 H 0.16 7.10 7.11 -2.91 -0.02 7.08 16 30 H 0.10 2.34 8.14 -2.39 -0.02 2.32 16 31 H 0.11 2.40 8.06 -2.39 -0.02 2.38 16 32 H 0.13 1.99 8.14 -2.39 -0.02 1.97 16 33 H 0.11 2.14 8.14 -2.39 -0.02 2.12 16 Total: -1.00 -90.97 312.59 -0.11 -91.08 By element: Atomic # 1 Polarization: 43.90 SS G_CDS: -1.05 Total: 42.86 kcal Atomic # 6 Polarization: 3.58 SS G_CDS: 2.06 Total: 5.64 kcal Atomic # 7 Polarization: -34.05 SS G_CDS: -0.60 Total: -34.64 kcal Atomic # 8 Polarization: -145.32 SS G_CDS: -3.71 Total: -149.02 kcal Atomic # 9 Polarization: -44.38 SS G_CDS: 3.50 Total: -40.88 kcal Atomic # 16 Polarization: 85.30 SS G_CDS: -0.32 Total: 84.97 kcal Total: -90.97 -0.11 -91.08 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. REAL300008363339.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 299.242 kcal (2) G-P(sol) polarization free energy of solvation -90.969 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 208.273 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.108 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -91.077 kcal (6) G-S(sol) free energy of system = (1) + (5) 208.165 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 20.98 seconds