Wall clock time and date at job start Mon Jan 13 2020 22:02:58 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 H 1.09002 * 109.50193 * 19.99504 * 4 2 1 6 6 C 1.53049 * 109.49650 * 259.93662 * 4 2 1 7 7 C 1.53036 * 109.53690 * 178.68296 * 6 4 2 8 8 C 1.53185 * 109.31760 * 61.36376 * 7 6 4 9 9 N 1.46925 * 108.77456 * 305.36367 * 8 7 6 10 10 S 1.65608 * 120.63273 * 233.60989 * 9 8 7 11 11 O 1.42096 * 106.40001 * 203.53968 * 10 9 8 12 12 O 1.42096 * 106.39676 * 336.45879 * 10 9 8 13 13 C 1.76198 * 107.21724 * 89.99922 * 10 9 8 14 14 C 1.38214 * 119.99643 * 270.27403 * 13 10 9 15 15 C 1.38258 * 119.99534 * 180.02562 * 14 13 10 16 16 C 1.38216 * 120.00167 * 359.97068 * 15 14 13 17 17 C 1.38254 * 120.00054 * 359.97438 * 16 15 14 18 Xx 1.80998 * 120.00112 * 179.97438 * 17 16 15 19 18 F 7.44536 * 67.10330 * 231.63077 * 2 1 3 20 19 F 1.61001 * 90.00009 * 315.00265 * 18 17 16 21 20 F 1.60997 * 89.99699 * 134.99884 * 18 17 16 22 21 F 1.61005 * 89.99816 * 45.00252 * 18 17 16 23 22 F 1.60992 * 90.00260 * 225.00069 * 18 17 16 24 23 C 1.38216 * 119.99866 * 359.81476 * 17 16 15 25 24 C 1.46937 * 118.76624 * 53.58656 * 9 8 7 26 25 H 1.09000 * 109.45299 * 298.70095 * 6 4 2 27 26 H 1.08991 * 109.46026 * 58.65661 * 6 4 2 28 27 H 1.09000 * 109.49567 * 181.31400 * 7 6 4 29 28 H 1.09003 * 109.49688 * 301.40527 * 7 6 4 30 29 H 1.09004 * 109.59259 * 65.14704 * 8 7 6 31 30 H 1.09000 * 109.59135 * 185.57892 * 8 7 6 32 31 H 1.07999 * 120.00189 * 359.97438 * 14 13 10 33 32 H 1.08001 * 119.99759 * 179.97438 * 15 14 13 34 33 H 1.08005 * 119.99793 * 179.97438 * 16 15 14 35 34 H 1.07997 * 120.00068 * 180.02562 * 24 17 16 36 35 H 1.08992 * 109.58835 * 186.60423 * 25 9 8 37 36 H 1.09005 * 109.58608 * 66.17627 * 25 9 8 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 1 1.3186 -2.1046 -0.3414 6 6 2.4466 -1.6146 1.4281 7 6 3.1836 -2.9557 1.4414 8 6 4.4123 -2.8677 0.5309 9 7 3.9815 -2.4292 -0.8036 10 16 4.3829 -3.3056 -2.1502 11 8 4.3326 -2.4027 -3.2462 12 8 5.5430 -4.0529 -1.8114 13 6 3.0944 -4.4785 -2.4122 14 6 3.1660 -5.7268 -1.8232 15 6 2.1552 -6.6473 -2.0293 16 6 1.0729 -6.3190 -2.8238 17 6 1.0007 -5.0699 -3.4120 18 9 -1.6775 -4.2574 -5.3774 19 9 -0.3120 -6.0703 -5.1851 20 9 -0.5205 -3.2102 -3.7206 21 9 -1.4125 -5.2734 -3.3580 22 9 0.5799 -4.0070 -5.5477 23 6 2.0091 -4.1481 -3.2025 24 6 3.1874 -1.1985 -0.9213 25 1 3.1199 -0.8268 1.7660 26 1 1.5856 -1.6667 2.0944 27 1 3.5003 -3.1866 2.4585 28 1 2.5184 -3.7400 1.0801 29 1 5.1205 -2.1476 0.9411 30 1 4.8846 -3.8474 0.4587 31 1 4.0119 -5.9834 -1.2028 32 1 2.2113 -7.6229 -1.5694 33 1 0.2835 -7.0383 -2.9850 34 1 1.9526 -3.1723 -3.6616 35 1 2.8521 -1.0771 -1.9513 36 1 3.7952 -0.3421 -0.6294 RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300007710186.mol2 37 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 22:02:58 Heat of formation + Delta-G solvation = 203.264606 kcal Electronic energy + Delta-G solvation = -34876.909572 eV Core-core repulsion = 29077.288845 eV Total energy + Delta-G solvation = -5799.620728 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 11.47 seconds Orbital eigenvalues (eV) -43.54112 -41.59374 -40.67904 -40.46238 -40.14227 -40.11272 -40.05718 -39.95392 -39.03503 -38.50013 -37.56222 -34.93208 -33.35083 -32.82797 -31.93304 -26.65405 -26.60105 -24.60474 -23.68438 -23.13681 -22.02949 -20.69765 -19.61981 -18.93240 -18.82996 -18.76750 -18.50265 -17.65512 -17.42991 -16.69345 -16.42830 -15.98011 -15.75402 -15.37641 -15.26333 -14.75884 -14.55589 -14.03099 -13.93936 -13.80387 -13.69891 -13.66967 -13.55455 -13.32823 -13.19481 -12.80081 -12.60083 -12.30906 -12.16490 -12.09750 -12.04094 -11.25726 -11.04254 -10.98983 -10.81749 -10.74398 -10.66309 -10.47351 -10.28551 -10.10367 -9.95942 -9.73006 -9.60078 -9.25520 -8.65298 -8.51897 -5.92458 -2.79932 -1.64098 -1.00943 -0.72152 -0.07840 -0.03456 0.77743 1.13905 1.82778 1.98420 2.12252 2.41158 2.52896 2.81512 3.05785 3.31847 3.39678 3.46641 3.51857 3.59779 3.67954 3.86097 3.98125 4.06556 4.12987 4.19559 4.31187 4.42543 4.43985 4.49767 4.56048 4.68859 4.83846 4.88936 4.90526 5.06858 5.35094 5.41155 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.009954 B = 0.005164 C = 0.004145 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2812.153741 B = 5421.180507 C = 6753.751628 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.313 6.313 2 C 0.540 3.460 3 O -0.270 6.270 4 C -0.005 4.005 5 H 0.154 0.846 6 C -0.126 4.126 7 C -0.093 4.093 8 C 0.055 3.945 9 N -0.820 5.820 10 S 2.704 3.296 11 O -0.947 6.947 12 O -0.882 6.882 13 C -0.663 4.663 14 C -0.011 4.011 15 C -0.074 4.074 16 C -0.108 4.108 17 C 0.395 3.605 18 F -0.287 7.287 19 F -0.610 7.610 20 F -0.573 7.573 21 F -0.587 7.587 22 F -0.592 7.592 23 C -0.062 4.062 24 C 0.096 3.904 25 H 0.173 0.827 26 H 0.170 0.830 27 H 0.190 0.810 28 H 0.105 0.895 29 H 0.193 0.807 30 H 0.166 0.834 31 H 0.249 0.751 32 H 0.223 0.777 33 H 0.121 0.879 34 H 0.134 0.866 35 H 0.125 0.875 36 H 0.231 0.769 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 37.271 12.994 46.158 60.733 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 -0.206 6.206 2 C 0.352 3.648 3 O -0.161 6.161 4 C -0.036 4.036 5 H 0.172 0.828 6 C -0.163 4.163 7 C -0.132 4.132 8 C -0.066 4.066 9 N -0.666 5.666 10 S 2.790 3.210 11 O -0.936 6.936 12 O -0.872 6.872 13 C -0.745 4.745 14 C -0.029 4.029 15 C -0.091 4.091 16 C -0.126 4.126 17 C 0.384 3.616 18 F -0.287 7.287 19 F -0.607 7.607 20 F -0.571 7.571 21 F -0.583 7.583 22 F -0.589 7.589 23 C -0.081 4.081 24 C -0.033 4.033 25 H 0.191 0.809 26 H 0.187 0.813 27 H 0.207 0.793 28 H 0.123 0.877 29 H 0.210 0.790 30 H 0.184 0.816 31 H 0.265 0.735 32 H 0.239 0.761 33 H 0.139 0.861 34 H 0.151 0.849 35 H 0.143 0.857 36 H 0.246 0.754 Dipole moment (debyes) X Y Z Total from point charges 37.514 13.728 45.618 60.636 hybrid contribution -3.968 -0.099 -2.653 4.775 sum 33.546 13.628 42.965 56.187 Atomic orbital electron populations 1.91526 1.10281 1.54498 1.64336 1.21779 0.86368 0.84183 0.72512 1.91282 1.58336 1.01297 1.65199 1.28260 0.84324 0.82807 1.08209 0.82828 1.23655 1.02566 1.02509 0.87544 1.23672 0.88840 0.93615 1.07042 1.24071 0.96975 1.09311 0.76279 1.60196 1.43044 1.35833 1.27546 1.02742 0.72709 0.72801 0.72776 1.93726 1.85944 1.63753 1.50215 1.93715 1.40264 1.70588 1.82654 1.31350 1.13852 1.17746 1.11512 1.21972 0.98514 0.87843 0.94557 1.22052 0.88317 1.03841 0.94918 1.22347 1.01477 0.93921 0.94892 1.25121 0.63858 0.93203 0.79379 1.99920 1.32113 1.99920 1.96755 1.99902 1.80842 1.89505 1.90494 1.99883 1.89184 1.70872 1.97119 1.99883 1.73104 1.95450 1.89852 1.99876 1.69633 1.95583 1.93825 1.20902 0.89712 1.00950 0.96532 1.24104 0.84691 0.90320 1.04175 0.80909 0.81331 0.79316 0.87706 0.79024 0.81637 0.73533 0.76083 0.86148 0.84879 0.85671 0.75375 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 221. 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 -0.31 -4.36 18.00 19.05 0.34 -4.01 16 2 C 0.54 0.67 6.99 71.23 0.50 1.17 16 3 O -0.27 -0.08 17.19 19.04 0.33 0.25 16 4 C -0.01 0.04 2.73 -11.46 -0.03 0.01 16 5 H 0.15 -0.28 8.14 -2.39 -0.02 -0.30 16 6 C -0.13 2.85 5.15 30.62 0.16 3.01 16 7 C -0.09 2.36 6.08 30.67 0.19 2.54 16 8 C 0.06 -1.28 6.38 86.36 0.55 -0.73 16 9 N -0.82 7.41 3.29 -513.06 -1.69 5.72 16 10 S 2.70 23.19 5.69 -56.49 -0.32 22.87 16 11 O -0.95 -20.47 15.99 -128.00 -2.05 -22.52 16 12 O -0.88 -4.06 16.00 -128.00 -2.05 -6.11 16 13 C -0.66 -15.83 5.97 22.27 0.13 -15.69 16 14 C -0.01 -0.16 9.52 22.27 0.21 0.05 16 15 C -0.07 -1.90 10.05 22.27 0.22 -1.67 16 16 C -0.11 -5.85 8.62 22.27 0.19 -5.66 16 17 C 0.40 27.82 4.82 22.27 0.11 27.93 16 18 F -0.29 -33.71 16.66 44.97 0.75 -32.96 16 19 F -0.61 -67.12 15.32 44.97 0.69 -66.43 16 20 F -0.57 -57.90 15.30 44.97 0.69 -57.21 16 21 F -0.59 -62.04 15.31 44.97 0.69 -61.35 16 22 F -0.59 -63.86 15.32 44.97 0.69 -63.17 16 23 C -0.06 -3.12 8.10 22.27 0.18 -2.94 16 24 C 0.10 -0.78 5.47 86.36 0.47 -0.31 16 25 H 0.17 -5.35 8.14 -2.39 -0.02 -5.37 16 26 H 0.17 -4.01 8.14 -2.39 -0.02 -4.03 16 27 H 0.19 -6.26 8.14 -2.39 -0.02 -6.28 16 28 H 0.10 -2.22 8.14 -2.39 -0.02 -2.24 16 29 H 0.19 -6.26 8.14 -2.38 -0.02 -6.28 16 30 H 0.17 -4.21 7.13 -2.39 -0.02 -4.23 16 31 H 0.25 -1.01 7.62 -2.91 -0.02 -1.03 16 32 H 0.22 2.67 8.06 -2.91 -0.02 2.64 16 33 H 0.12 7.72 7.40 -2.91 -0.02 7.70 16 34 H 0.13 7.69 6.96 -2.91 -0.02 7.67 16 35 H 0.13 0.17 7.12 -2.39 -0.02 0.15 16 36 H 0.23 -4.68 7.71 -2.38 -0.02 -4.69 16 Total: -1.00 -294.22 334.79 0.70 -293.52 By element: Atomic # 1 Polarization: -16.04 SS G_CDS: -0.26 Total: -16.30 kcal Atomic # 6 Polarization: 4.83 SS G_CDS: 2.88 Total: 7.72 kcal Atomic # 7 Polarization: 7.41 SS G_CDS: -1.69 Total: 5.72 kcal Atomic # 8 Polarization: -28.97 SS G_CDS: -3.43 Total: -32.40 kcal Atomic # 9 Polarization: -284.64 SS G_CDS: 3.50 Total: -281.14 kcal Atomic # 16 Polarization: 23.19 SS G_CDS: -0.32 Total: 22.87 kcal Total: -294.22 0.70 -293.52 kcal The number of atoms in the molecule is 36 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. REAL300007710186.mol2 37 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 496.788 kcal (2) G-P(sol) polarization free energy of solvation -294.219 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 202.569 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.695 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -293.524 kcal (6) G-S(sol) free energy of system = (1) + (5) 203.265 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.47 seconds