Wall clock time and date at job start Thu Jan 16 2020 20:45:06 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 1.53000 * 1 3 3 C 1.53000 * 109.46996 * 2 1 4 4 C 1.53006 * 109.46763 * 53.57106 * 3 2 1 5 5 C 1.53001 * 109.47260 * 61.05420 * 4 3 2 6 6 N 1.46500 * 109.47000 * 173.56679 * 3 2 1 7 7 S 1.65603 * 119.99926 * 41.74536 * 6 3 2 8 8 O 1.42100 * 106.40423 * 175.04423 * 7 6 3 9 9 O 1.42101 * 106.40043 * 307.95913 * 7 6 3 10 10 C 1.76196 * 107.21859 * 61.50071 * 7 6 3 11 11 C 1.38233 * 120.00205 * 264.57217 * 10 7 6 12 12 C 1.38229 * 120.00223 * 180.02562 * 11 10 7 13 13 C 1.38240 * 120.00127 * 359.97438 * 12 11 10 14 Xx 1.80994 * 120.00388 * 179.97438 * 13 12 11 15 14 F 8.75430 * 101.46142 * 280.92174 * 2 1 3 16 15 F 1.60993 * 90.00166 * 134.99490 * 14 13 12 17 16 F 1.61009 * 89.99992 * 314.99728 * 14 13 12 18 17 F 1.61000 * 89.99971 * 224.99607 * 14 13 12 19 18 F 1.61000 * 90.00029 * 44.99607 * 14 13 12 20 19 C 1.38233 * 119.99794 * 359.95065 * 13 12 11 21 20 C 1.38238 * 119.99794 * 84.29982 * 10 7 6 22 21 C 1.50695 * 109.47621 * 293.56977 * 3 2 1 23 22 O 1.21930 * 119.99904 * 53.14528 * 22 3 2 24 23 O 1.21918 * 119.99936 * 233.15215 * 22 3 2 25 24 H 1.08998 * 109.47069 * 59.99724 * 1 2 3 26 25 H 1.09004 * 109.47064 * 179.97438 * 1 2 3 27 26 H 1.09000 * 109.47182 * 299.99564 * 1 2 3 28 27 H 1.08998 * 109.47069 * 120.00276 * 2 1 3 29 28 H 1.09000 * 109.47182 * 240.00435 * 2 1 3 30 29 H 1.09005 * 109.46504 * 181.04923 * 4 3 2 31 30 H 1.08994 * 109.47222 * 301.04752 * 4 3 2 32 31 H 1.08994 * 109.47548 * 59.99532 * 5 4 3 33 32 H 1.09002 * 109.47184 * 180.02562 * 5 4 3 34 33 H 1.09008 * 109.46546 * 299.99534 * 5 4 3 35 34 H 0.96998 * 120.00126 * 221.74650 * 6 3 2 36 35 H 1.08002 * 119.99907 * 359.97438 * 11 10 7 37 36 H 1.07999 * 120.00455 * 179.97438 * 12 11 10 38 37 H 1.07998 * 120.00184 * 180.02562 * 20 13 12 39 38 H 1.07996 * 120.00223 * 0.20672 * 21 10 7 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 1.5300 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 1.4023 2.2088 1.1607 5 6 1.7976 1.5512 2.4844 6 7 3.4968 1.4454 0.1548 7 16 4.4189 0.3421 -0.6667 8 8 5.7746 0.6753 -0.4014 9 8 3.8629 -0.9349 -0.3845 10 6 4.1639 0.6267 -2.3867 11 6 3.2235 -0.1140 -3.0780 12 6 3.0239 0.1090 -4.4275 13 6 3.7643 1.0731 -5.0857 14 9 3.2696 1.6256 -8.4243 15 9 3.5077 2.9532 -6.5915 16 9 3.4990 -0.2241 -7.1143 17 9 5.0966 1.3980 -7.0826 18 9 1.9102 1.3312 -6.6232 19 6 4.7036 1.8149 -4.3942 20 6 4.9004 1.5948 -3.0437 21 6 1.6718 2.1056 -1.3022 22 8 0.5141 2.0971 -1.6847 23 8 2.5316 2.6503 -1.9733 24 1 -0.3633 0.5139 -0.8899 25 1 -0.3633 -1.0277 -0.0005 26 1 -0.3633 0.5138 0.8900 27 1 1.8933 -0.5139 0.8899 28 1 1.8933 -0.5138 -0.8900 29 1 1.7513 3.2414 1.1495 30 1 0.3176 2.1907 1.0556 31 1 2.8823 1.5693 2.5895 32 1 1.3429 2.0968 3.3112 33 1 1.4486 0.5185 2.4955 34 1 3.9212 2.0936 0.7384 35 1 2.6454 -0.8675 -2.5638 36 1 2.2895 -0.4700 -4.9677 37 1 5.2817 2.5684 -4.9083 38 1 5.6343 2.1742 -2.5034 RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300017449157.mol2 39 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 20:45:06 Heat of formation + Delta-G solvation = 178.610253 kcal Electronic energy + Delta-G solvation = -36242.662316 eV Core-core repulsion = 30414.661017 eV Total energy + Delta-G solvation = -5828.001299 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 29.78 seconds Orbital eigenvalues (eV) -44.42422 -44.27485 -44.23229 -44.13142 -43.59498 -41.08785 -40.48341 -38.45859 -37.27620 -37.00783 -34.86397 -33.05624 -32.87553 -32.74156 -31.82605 -27.25162 -24.79241 -24.41284 -24.31490 -21.88992 -20.93878 -19.80620 -19.18679 -18.62229 -17.62380 -17.03848 -16.78013 -16.52918 -16.27146 -15.98394 -15.60059 -15.40069 -15.38297 -15.17340 -15.14618 -14.79031 -14.76482 -14.43457 -14.37335 -14.22576 -14.18465 -14.05908 -13.98429 -13.94822 -13.74674 -13.67822 -13.65508 -13.39471 -13.31666 -13.22464 -13.07384 -12.67800 -12.61400 -12.54863 -12.40810 -12.33237 -12.02248 -11.97797 -11.54427 -11.44697 -11.32810 -11.13858 -11.03520 -10.83181 -9.87833 -9.70421 -8.87182 -5.30448 -4.84367 -3.36337 -1.20150 -0.65755 -0.51058 1.50587 1.85977 2.59325 2.64517 2.81594 2.99373 3.19885 3.49472 3.63128 3.82781 3.91963 4.01450 4.05577 4.16095 4.17770 4.21117 4.33709 4.46014 4.54966 4.64221 4.73489 4.81060 4.96624 5.03388 5.09107 5.14104 5.28410 5.35882 5.43838 5.55330 5.83181 6.16018 8.34785 8.65790 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.015487 B = 0.004296 C = 0.003902 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1807.504810 B = 6515.607844 C = 7173.804845 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.160 4.160 2 C -0.126 4.126 3 C 0.112 3.888 4 C -0.106 4.106 5 C -0.146 4.146 6 N -1.071 6.071 7 S 2.722 3.278 8 O -0.964 6.964 9 O -0.953 6.953 10 C -0.644 4.644 11 C 0.036 3.964 12 C -0.131 4.131 13 C 0.383 3.617 14 F -0.212 7.212 15 F -0.161 7.161 16 F -0.159 7.159 17 F -0.154 7.154 18 F -0.166 7.166 19 C -0.124 4.124 20 C 0.075 3.925 21 C 0.471 3.529 22 O -0.715 6.715 23 O -0.699 6.699 24 H 0.062 0.938 25 H 0.062 0.938 26 H 0.060 0.940 27 H 0.091 0.909 28 H 0.060 0.940 29 H 0.055 0.945 30 H 0.070 0.930 31 H 0.065 0.935 32 H 0.068 0.932 33 H 0.063 0.937 34 H 0.426 0.574 35 H 0.201 0.799 36 H 0.192 0.808 37 H 0.200 0.800 38 H 0.215 0.785 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.770 -5.438 9.846 13.128 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 -0.217 4.217 2 C -0.164 4.164 3 C 0.021 3.979 4 C -0.145 4.145 5 C -0.204 4.204 6 N -0.834 5.834 7 S 2.807 3.193 8 O -0.954 6.954 9 O -0.943 6.943 10 C -0.726 4.726 11 C 0.018 3.982 12 C -0.149 4.149 13 C 0.378 3.622 14 F -0.212 7.212 15 F -0.160 7.160 16 F -0.158 7.158 17 F -0.153 7.153 18 F -0.164 7.164 19 C -0.142 4.142 20 C 0.057 3.943 21 C 0.307 3.693 22 O -0.631 6.631 23 O -0.616 6.616 24 H 0.080 0.920 25 H 0.081 0.919 26 H 0.079 0.921 27 H 0.110 0.890 28 H 0.079 0.921 29 H 0.074 0.926 30 H 0.088 0.912 31 H 0.084 0.916 32 H 0.087 0.913 33 H 0.082 0.918 34 H 0.263 0.737 35 H 0.217 0.783 36 H 0.209 0.791 37 H 0.217 0.783 38 H 0.232 0.768 Dipole moment (debyes) X Y Z Total from point charges 7.123 -6.008 9.725 13.468 hybrid contribution -0.735 1.206 -2.131 2.556 sum 6.388 -4.802 7.594 11.024 Atomic orbital electron populations 1.22013 0.94612 1.01516 1.03566 1.22084 0.97894 0.93097 1.03358 1.21562 0.78214 0.98151 0.99959 1.21516 1.00746 0.98488 0.93737 1.21817 1.02204 1.01208 0.95122 1.54919 1.15736 1.53654 1.59042 1.01302 0.72195 0.73622 0.72179 1.93577 1.33266 1.84769 1.83804 1.93627 1.79065 1.39132 1.82516 1.31788 1.05888 1.05939 1.28997 1.21407 0.92938 0.96869 0.86957 1.21933 1.02059 0.98547 0.92358 1.27959 1.00019 0.99559 0.34685 2.00000 1.60846 1.60481 1.99893 1.99918 1.78386 1.46137 1.91543 1.99919 1.83029 1.36305 1.96501 1.99918 1.37203 1.82593 1.95568 1.99920 1.46371 1.76946 1.93199 1.22072 0.98413 1.02010 0.91688 1.21333 0.95096 0.91260 0.86579 1.19086 0.85691 0.79351 0.85153 1.90611 1.26540 1.69714 1.76244 1.90591 1.55107 1.54725 1.61147 0.91961 0.91900 0.92135 0.89014 0.92137 0.92643 0.91179 0.91577 0.91281 0.91781 0.73693 0.78253 0.79111 0.78272 0.76803 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 582. 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 -0.16 -5.19 9.07 71.98 0.65 -4.54 16 2 C -0.13 -4.02 3.06 30.59 0.09 -3.93 16 3 C 0.11 3.88 0.61 2.86 0.00 3.89 16 4 C -0.11 -3.23 4.48 30.60 0.14 -3.10 16 5 C -0.15 -3.20 9.41 71.98 0.68 -2.52 16 6 N -1.07 -30.54 4.47 -155.18 -0.69 -31.24 16 7 S 2.72 74.30 5.43 -56.49 -0.31 73.99 16 8 O -0.96 -26.83 17.44 -128.00 -2.23 -29.06 16 9 O -0.95 -27.22 13.62 -128.00 -1.74 -28.97 16 10 C -0.64 -18.52 3.45 22.27 0.08 -18.44 16 11 C 0.04 1.05 8.33 22.27 0.19 1.24 16 12 C -0.13 -4.03 8.62 22.27 0.19 -3.84 16 13 C 0.38 13.00 4.82 22.27 0.11 13.11 16 14 F -0.21 -10.33 16.66 44.97 0.75 -9.58 16 15 F -0.16 -7.18 15.31 44.97 0.69 -6.49 16 16 F -0.16 -6.41 15.32 44.97 0.69 -5.72 16 17 F -0.15 -6.05 15.32 44.97 0.69 -5.37 16 18 F -0.17 -7.63 15.31 44.97 0.69 -6.95 16 19 C -0.12 -3.52 8.62 22.27 0.19 -3.33 16 20 C 0.08 1.97 8.33 22.27 0.19 2.15 16 21 C 0.47 22.28 5.69 71.23 0.41 22.68 16 22 O -0.71 -39.99 15.01 19.02 0.29 -39.71 16 23 O -0.70 -34.28 13.75 19.06 0.26 -34.02 16 24 H 0.06 2.55 5.48 -2.39 -0.01 2.54 16 25 H 0.06 1.71 8.14 -2.39 -0.02 1.69 16 26 H 0.06 1.79 6.30 -2.39 -0.02 1.78 16 27 H 0.09 2.54 6.37 -2.39 -0.02 2.53 16 28 H 0.06 1.92 4.13 -2.39 -0.01 1.91 16 29 H 0.05 1.73 8.14 -2.38 -0.02 1.71 16 30 H 0.07 2.34 6.27 -2.39 -0.01 2.33 16 31 H 0.07 1.26 7.21 -2.39 -0.02 1.25 16 32 H 0.07 1.27 8.14 -2.39 -0.02 1.25 16 33 H 0.06 1.36 6.60 -2.38 -0.02 1.34 16 34 H 0.43 9.95 8.13 -96.75 -0.79 9.16 16 35 H 0.20 4.89 5.90 -2.91 -0.02 4.87 16 36 H 0.19 5.30 7.40 -2.91 -0.02 5.28 16 37 H 0.20 4.74 7.40 -2.91 -0.02 4.72 16 38 H 0.22 4.01 7.75 -2.91 -0.02 3.98 16 Total: -1.00 -74.35 325.49 0.95 -73.40 By element: Atomic # 1 Polarization: 47.36 SS G_CDS: -1.03 Total: 46.33 kcal Atomic # 6 Polarization: 0.46 SS G_CDS: 2.91 Total: 3.37 kcal Atomic # 7 Polarization: -30.54 SS G_CDS: -0.69 Total: -31.24 kcal Atomic # 8 Polarization: -128.33 SS G_CDS: -3.43 Total: -131.76 kcal Atomic # 9 Polarization: -37.60 SS G_CDS: 3.50 Total: -34.10 kcal Atomic # 16 Polarization: 74.30 SS G_CDS: -0.31 Total: 73.99 kcal Total: -74.35 0.95 -73.40 kcal The number of atoms in the molecule is 38 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. REAL300017449157.mol2 39 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 252.010 kcal (2) G-P(sol) polarization free energy of solvation -74.353 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 177.658 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) -73.400 kcal (6) G-S(sol) free energy of system = (1) + (5) 178.610 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 29.78 seconds