Wall clock time and date at job start Mon Jan 13 2020 20:37:30 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 1.21917 * 120.00137 * 2 1 4 4 C 1.50696 * 119.99704 * 179.71615 * 2 1 3 5 5 C 1.53002 * 109.47462 * 354.12871 * 4 2 1 6 6 N 1.46491 * 112.84740 * 310.02915 * 5 4 2 7 7 S 1.65605 * 119.99968 * 293.49216 * 6 5 4 8 8 O 1.42104 * 106.40219 * 180.40702 * 7 6 5 9 9 O 1.42098 * 106.40230 * 313.32940 * 7 6 5 10 10 C 1.76198 * 107.21538 * 66.86989 * 7 6 5 11 11 C 1.38233 * 120.00055 * 262.70947 * 10 7 6 12 12 C 1.38238 * 120.00425 * 180.02562 * 11 10 7 13 13 C 1.38239 * 119.99666 * 359.97438 * 12 11 10 14 Xx 1.80996 * 119.99954 * 179.97438 * 13 12 11 15 14 F 6.83406 * 125.27335 * 41.41902 * 2 1 3 16 15 F 1.60994 * 89.99987 * 134.99865 * 14 13 12 17 16 F 1.61008 * 90.00187 * 315.00197 * 14 13 12 18 17 F 1.60996 * 89.99996 * 225.00330 * 14 13 12 19 18 F 1.61002 * 89.99849 * 44.99899 * 14 13 12 20 19 C 1.38230 * 120.00010 * 359.95843 * 13 12 11 21 20 C 1.38234 * 120.00257 * 82.43682 * 10 7 6 22 21 C 1.53781 * 113.61161 * 81.33136 * 5 4 2 23 22 C 1.53775 * 87.08147 * 139.98397 * 22 5 4 24 23 C 1.53776 * 87.08061 * 334.56613 * 23 22 5 25 24 H 1.09003 * 109.46787 * 114.12688 * 4 2 1 26 25 H 1.09005 * 109.47460 * 234.12842 * 4 2 1 27 26 H 0.97007 * 120.00519 * 113.49555 * 6 5 4 28 27 H 1.08001 * 120.00327 * 359.97438 * 11 10 7 29 28 H 1.07998 * 120.00285 * 179.97438 * 12 11 10 30 29 H 1.07998 * 120.00108 * 180.02562 * 20 13 12 31 30 H 1.08004 * 119.99858 * 0.20834 * 21 10 7 32 31 H 1.09006 * 113.61360 * 254.53041 * 22 5 4 33 32 H 1.09000 * 113.61681 * 25.43630 * 22 5 4 34 33 H 1.08999 * 113.61706 * 89.11660 * 23 22 5 35 34 H 1.09001 * 113.61796 * 220.01841 * 23 22 5 36 35 H 1.09003 * 113.61678 * 270.88088 * 24 23 22 37 36 H 1.09007 * 113.61831 * 139.98238 * 24 23 22 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 1.0558 0.0000 4 6 1.9726 -1.3051 0.0065 5 6 0.9849 -2.4635 0.1598 6 7 0.0507 -2.2711 1.2716 7 16 0.6084 -2.2690 2.8309 8 8 -0.5267 -2.0723 3.6628 9 8 1.4737 -3.3900 2.9490 10 6 1.6189 -0.8382 3.0214 11 6 2.9922 -0.9409 2.9017 12 6 3.7850 0.1815 3.0518 13 6 3.2044 1.4068 3.3210 14 9 5.1657 4.1839 3.6911 15 9 3.2325 3.7148 2.5860 16 9 5.2526 2.0378 4.4502 17 9 3.3945 3.3009 4.8191 18 9 5.0906 2.4517 2.2171 19 6 1.8311 1.5098 3.4393 20 6 1.0379 0.3881 3.2851 21 6 0.3028 -2.8697 -1.1573 22 6 0.4643 -4.3288 -0.6994 23 6 1.6533 -3.8484 0.1493 24 1 2.5181 -1.4143 -0.9309 25 1 2.6759 -1.3146 0.8393 26 1 -0.8947 -2.1449 1.0945 27 1 3.4459 -1.8983 2.6918 28 1 4.8580 0.1011 2.9586 29 1 1.3774 2.4672 3.6492 30 1 -0.0351 0.4686 3.3776 31 1 -0.7359 -2.5469 -1.2287 32 1 0.8856 -2.6236 -2.0449 33 1 -0.3743 -4.6962 -0.1079 34 1 0.7477 -5.0096 -1.5022 35 1 2.6053 -3.8699 -0.3811 36 1 1.7049 -4.3157 1.1327 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300008297973.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 20:37:30 Heat of formation + Delta-G solvation = 205.430418 kcal Electronic energy + Delta-G solvation = -35567.256442 eV Core-core repulsion = 29767.729631 eV Total energy + Delta-G solvation = -5799.526811 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 27.44 seconds Orbital eigenvalues (eV) -44.66532 -44.43330 -43.94142 -43.82934 -43.66312 -41.27709 -40.66811 -38.75039 -38.35442 -37.10381 -34.53734 -33.54918 -33.18976 -32.86250 -30.40104 -26.51070 -24.78001 -24.49498 -24.11553 -21.03493 -20.42789 -19.79490 -19.24764 -18.59821 -17.57015 -16.77843 -16.72163 -16.46422 -16.18913 -16.06310 -15.94486 -15.59429 -15.47717 -15.36070 -15.25350 -15.05835 -14.91872 -14.64221 -14.38228 -14.32270 -14.24196 -14.09734 -13.89573 -13.68947 -13.51553 -13.49887 -13.40312 -13.28724 -13.21267 -13.16200 -13.05128 -12.89728 -12.67841 -12.60282 -12.42700 -12.16763 -11.67691 -11.54275 -11.30659 -11.18885 -10.96030 -10.76186 -10.34237 -9.93592 -9.84770 -9.14925 -5.35661 -4.91017 -3.34325 -1.30952 -0.73385 -0.63752 1.38997 1.81636 2.50914 2.56351 2.73581 2.88995 3.29920 3.37059 3.52364 3.57880 3.78566 3.84017 3.84346 4.03844 4.05250 4.11658 4.16123 4.30295 4.38157 4.66718 4.69288 4.81705 4.95137 4.97092 5.04701 5.15653 5.26106 5.40114 5.45394 5.67998 6.17996 8.38388 8.71182 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.015960 B = 0.004429 C = 0.004097 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1753.960080 B = 6320.702683 C = 6833.387568 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.704 6.704 2 C 0.480 3.520 3 O -0.746 6.746 4 C -0.204 4.204 5 C 0.162 3.838 6 N -1.058 6.058 7 S 2.722 3.278 8 O -0.967 6.967 9 O -0.940 6.940 10 C -0.680 4.680 11 C 0.044 3.956 12 C -0.130 4.130 13 C 0.417 3.583 14 F -0.070 7.070 15 F -0.246 7.246 16 F -0.215 7.215 17 F -0.123 7.123 18 F -0.205 7.205 19 C -0.132 4.132 20 C 0.053 3.947 21 C -0.126 4.126 22 C -0.125 4.125 23 C -0.157 4.157 24 H 0.084 0.916 25 H 0.078 0.922 26 H 0.427 0.573 27 H 0.232 0.768 28 H 0.207 0.793 29 H 0.190 0.810 30 H 0.202 0.798 31 H 0.063 0.937 32 H 0.084 0.916 33 H 0.087 0.913 34 H 0.087 0.913 35 H 0.106 0.894 36 H 0.103 0.897 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.046 -13.824 5.019 14.708 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 -0.620 6.620 2 C 0.318 3.682 3 O -0.665 6.665 4 C -0.245 4.245 5 C 0.073 3.927 6 N -0.819 5.819 7 S 2.806 3.194 8 O -0.957 6.957 9 O -0.930 6.930 10 C -0.761 4.761 11 C 0.026 3.974 12 C -0.148 4.148 13 C 0.411 3.589 14 F -0.070 7.070 15 F -0.244 7.244 16 F -0.213 7.213 17 F -0.122 7.122 18 F -0.203 7.203 19 C -0.150 4.150 20 C 0.034 3.966 21 C -0.165 4.165 22 C -0.163 4.163 23 C -0.196 4.196 24 H 0.102 0.898 25 H 0.096 0.904 26 H 0.264 0.736 27 H 0.248 0.752 28 H 0.223 0.777 29 H 0.207 0.793 30 H 0.218 0.782 31 H 0.082 0.918 32 H 0.102 0.898 33 H 0.106 0.894 34 H 0.106 0.894 35 H 0.125 0.875 36 H 0.121 0.879 Dipole moment (debyes) X Y Z Total from point charges -0.255 -14.101 5.704 15.213 hybrid contribution 0.915 2.838 -0.497 3.023 sum 0.660 -11.263 5.207 12.426 Atomic orbital electron populations 1.90560 1.18521 1.91092 1.61862 1.18756 0.86464 0.87279 0.75665 1.90704 1.74675 1.37255 1.63910 1.23196 0.99682 0.98312 1.03295 1.20972 0.89753 0.93158 0.88817 1.54711 1.18023 1.87660 1.21473 1.01458 0.72829 0.72945 0.72193 1.93589 1.49538 1.86489 1.66122 1.93559 1.67842 1.45628 1.85960 1.32142 1.10153 1.20748 1.13062 1.21668 0.89498 0.97163 0.89067 1.22214 1.06782 0.84648 1.01152 1.27600 0.74806 0.52291 1.04157 1.99959 1.91862 1.44866 1.70267 1.99931 1.93496 1.96209 1.34805 1.99930 1.55241 1.72786 1.93323 1.99949 1.62257 1.74249 1.75769 1.99917 1.96091 1.57217 1.67094 1.22052 0.86868 1.03699 1.02344 1.21341 1.01010 0.85969 0.88231 1.23077 1.00997 0.96903 0.95497 1.22799 0.98453 0.95156 0.99859 1.23783 0.99128 0.93074 1.03572 0.89799 0.90403 0.73576 0.75219 0.77652 0.79276 0.78152 0.91789 0.89753 0.89427 0.89405 0.87528 0.87897 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 581. 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 -0.70 -38.21 15.67 19.05 0.30 -37.91 16 2 C 0.48 24.75 6.53 71.23 0.47 25.22 16 3 O -0.75 -46.21 18.00 19.06 0.34 -45.87 16 4 C -0.20 -7.55 4.62 29.85 0.14 -7.41 16 5 C 0.16 4.78 0.51 4.13 0.00 4.78 16 6 N -1.06 -30.43 4.13 -150.15 -0.62 -31.05 16 7 S 2.72 71.66 5.71 -56.49 -0.32 71.33 16 8 O -0.97 -28.68 17.49 -128.00 -2.24 -30.92 16 9 O -0.94 -23.20 14.24 -128.00 -1.82 -25.02 16 10 C -0.68 -18.86 3.92 22.27 0.09 -18.77 16 11 C 0.04 1.05 6.86 22.27 0.15 1.20 16 12 C -0.13 -3.64 8.62 22.27 0.19 -3.45 16 13 C 0.42 14.66 4.82 22.27 0.11 14.77 16 14 F -0.07 -3.18 16.66 44.97 0.75 -2.43 16 15 F -0.25 -12.17 15.31 44.97 0.69 -11.48 16 16 F -0.21 -8.42 15.32 44.97 0.69 -7.73 16 17 F -0.12 -4.86 15.32 44.97 0.69 -4.18 16 18 F -0.20 -9.50 15.31 44.97 0.69 -8.81 16 19 C -0.13 -4.30 8.62 22.27 0.19 -4.11 16 20 C 0.05 1.57 9.17 22.27 0.20 1.77 16 21 C -0.13 -3.42 7.17 31.12 0.22 -3.20 16 22 C -0.13 -2.49 7.99 31.12 0.25 -2.24 16 23 C -0.16 -3.41 7.09 31.12 0.22 -3.19 16 24 H 0.08 3.00 7.97 -2.39 -0.02 2.98 16 25 H 0.08 2.47 4.39 -2.38 -0.01 2.46 16 26 H 0.43 12.06 8.65 -96.74 -0.84 11.23 16 27 H 0.23 3.42 7.34 -2.91 -0.02 3.40 16 28 H 0.21 4.78 7.40 -2.91 -0.02 4.76 16 29 H 0.19 5.77 7.40 -2.91 -0.02 5.75 16 30 H 0.20 5.11 7.80 -2.91 -0.02 5.09 16 31 H 0.06 1.89 8.10 -2.38 -0.02 1.87 16 32 H 0.08 2.29 7.98 -2.39 -0.02 2.28 16 33 H 0.09 1.60 8.14 -2.39 -0.02 1.58 16 34 H 0.09 1.38 8.14 -2.39 -0.02 1.37 16 35 H 0.11 1.96 8.10 -2.39 -0.02 1.94 16 36 H 0.10 2.19 5.61 -2.38 -0.01 2.18 16 Total: -1.00 -82.12 326.09 0.31 -81.80 By element: Atomic # 1 Polarization: 47.95 SS G_CDS: -1.06 Total: 46.89 kcal Atomic # 6 Polarization: 3.13 SS G_CDS: 2.23 Total: 5.37 kcal Atomic # 7 Polarization: -30.43 SS G_CDS: -0.62 Total: -31.05 kcal Atomic # 8 Polarization: -136.30 SS G_CDS: -3.42 Total: -139.72 kcal Atomic # 9 Polarization: -38.13 SS G_CDS: 3.50 Total: -34.63 kcal Atomic # 16 Polarization: 71.66 SS G_CDS: -0.32 Total: 71.33 kcal Total: -82.12 0.31 -81.80 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. REAL300008297973.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 287.235 kcal (2) G-P(sol) polarization free energy of solvation -82.115 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 205.119 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.311 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -81.804 kcal (6) G-S(sol) free energy of system = (1) + (5) 205.430 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 27.44 seconds