Wall clock time and date at job start Mon Jan 13 2020 21:24:42 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 C 1.50701 * 110.88334 * 2 1 4 4 O 1.21922 * 120.00109 * 59.30047 * 3 2 1 5 5 O 1.21922 * 120.00052 * 239.29861 * 3 2 1 6 6 C 1.55148 * 111.00428 * 123.92350 * 2 1 3 7 7 C 1.54325 * 102.94248 * 82.57398 * 6 2 1 8 8 N 1.47020 * 107.27207 * 22.19453 * 7 6 2 9 9 S 1.65601 * 125.64971 * 181.10697 * 8 7 6 10 10 O 1.42099 * 106.40081 * 203.51437 * 9 8 7 11 11 O 1.42096 * 106.40000 * 336.42980 * 9 8 7 12 12 C 1.76195 * 107.21793 * 89.97377 * 9 8 7 13 13 C 1.38246 * 119.99872 * 270.27177 * 12 9 8 14 14 C 1.38235 * 120.00039 * 180.02562 * 13 12 9 15 15 C 1.38229 * 119.99751 * 359.97438 * 14 13 12 16 Xx 1.81005 * 120.00014 * 179.97438 * 15 14 13 17 16 F 9.36788 * 38.82903 * 212.13862 * 2 1 3 18 17 F 1.60996 * 90.00217 * 134.99922 * 16 15 14 19 18 F 1.61007 * 89.99774 * 315.00246 * 16 15 14 20 19 F 1.60992 * 90.00169 * 225.00469 * 16 15 14 21 20 F 1.61001 * 89.99822 * 45.00084 * 16 15 14 22 21 C 1.38238 * 120.00337 * 359.95671 * 15 14 13 23 22 C 1.38227 * 119.99753 * 359.86046 * 22 15 14 24 23 C 1.47432 * 108.70236 * 1.05460 * 8 7 6 25 24 H 1.09001 * 109.47002 * 183.87724 * 1 2 3 26 25 H 1.08993 * 109.46955 * 303.88161 * 1 2 3 27 26 H 1.09000 * 109.47050 * 63.87990 * 1 2 3 28 27 H 1.08996 * 110.72169 * 200.93580 * 6 2 1 29 28 H 1.09002 * 110.72512 * 324.21067 * 6 2 1 30 29 H 1.08999 * 109.87860 * 141.61299 * 7 6 2 31 30 H 1.08994 * 109.88154 * 262.77324 * 7 6 2 32 31 H 1.08002 * 119.99638 * 359.97438 * 13 12 9 33 32 H 1.07999 * 119.99818 * 179.97438 * 14 13 12 34 33 H 1.08001 * 119.99569 * 180.02562 * 22 15 14 35 34 H 1.08007 * 120.00120 * 180.02562 * 23 22 15 36 35 H 1.08994 * 110.36503 * 217.03398 * 24 8 7 37 36 H 1.09004 * 110.36327 * 94.71277 * 24 8 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 1.5301 0.0000 0.0000 3 6 2.0673 1.4080 0.0000 4 8 1.7809 2.1697 0.9079 5 8 2.7882 1.7854 -0.9079 6 6 2.0862 -0.8083 1.2018 7 6 2.0286 -2.2649 0.6951 8 7 2.0140 -2.2156 -0.7742 9 16 1.9301 -3.5261 -1.7831 10 8 2.4829 -3.1124 -3.0251 11 8 2.4237 -4.6343 -1.0433 12 6 0.2233 -3.8469 -2.0805 13 6 -0.4761 -4.6973 -1.2445 14 6 -1.8151 -4.9494 -1.4781 15 6 -2.4548 -4.3507 -2.5472 16 9 -5.7677 -4.9736 -3.1246 17 9 -4.4617 -3.1101 -3.0965 18 9 -3.9539 -6.2525 -2.6105 19 9 -3.8976 -4.8738 -4.4215 20 9 -4.5180 -4.4889 -1.2855 21 6 -1.7558 -3.4992 -3.3823 22 6 -0.4179 -3.2442 -3.1465 23 6 2.0853 -0.8061 -1.2007 24 1 -0.3633 -1.0253 0.0695 25 1 -0.3633 0.5729 0.8531 26 1 -0.3633 0.4524 -0.9227 27 1 3.1133 -0.5165 1.4207 28 1 1.4524 -0.6800 2.0794 29 1 2.9064 -2.8119 1.0390 30 1 1.1220 -2.7483 1.0588 31 1 0.0239 -5.1653 -0.4094 32 1 -2.3613 -5.6141 -0.8253 33 1 -2.2559 -3.0311 -4.2174 34 1 0.1282 -2.5786 -3.7987 35 1 1.4672 -0.6453 -2.0840 36 1 3.1183 -0.5227 -1.4027 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 REAL300007648991.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 21:24:42 Heat of formation + Delta-G solvation = 212.320605 kcal Electronic energy + Delta-G solvation = -33969.665696 eV Core-core repulsion = 28170.437666 eV Total energy + Delta-G solvation = -5799.228030 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 11.00 seconds Orbital eigenvalues (eV) -44.08365 -41.60877 -40.65735 -40.60553 -40.16321 -40.10145 -40.03637 -39.95703 -39.00459 -38.64148 -37.22110 -34.61299 -32.52492 -32.17225 -31.30639 -28.54945 -25.74005 -24.12812 -24.00781 -23.70348 -21.70651 -20.69338 -19.73713 -19.12058 -18.94654 -18.80657 -18.37406 -17.27472 -16.62541 -16.23953 -16.07084 -15.78119 -15.53123 -15.21941 -15.11238 -14.86802 -14.45684 -14.14481 -13.93373 -13.84565 -13.62891 -13.51757 -13.43783 -13.36963 -13.09799 -12.93794 -12.70787 -12.62517 -12.47270 -12.11152 -12.05268 -11.32262 -11.01401 -10.99173 -10.69983 -10.54604 -10.49319 -10.47690 -10.29226 -10.10362 -9.95225 -9.79372 -9.61944 -9.26410 -8.65473 -8.53030 -5.91899 -2.80311 -1.25996 -0.96642 -0.52977 -0.42200 -0.13274 0.46996 1.50927 1.68203 2.11422 2.18068 2.39997 2.40952 2.79309 3.20653 3.36126 3.50595 3.70470 3.72280 3.77324 3.85350 3.91639 4.05627 4.13916 4.18091 4.27490 4.35033 4.38060 4.41171 4.49389 4.63290 4.64411 4.67501 4.71868 4.83296 4.89474 5.36694 5.50717 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.013246 B = 0.003537 C = 0.003166 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2113.292404 B = 7914.775667 C = 8841.594981 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.196 4.196 2 C 0.077 3.923 3 C 0.545 3.455 4 O -0.213 6.213 5 O -0.188 6.188 6 C -0.116 4.116 7 C 0.094 3.906 8 N -0.957 5.957 9 S 2.763 3.237 10 O -0.935 6.935 11 O -0.929 6.929 12 C -0.713 4.713 13 C 0.043 3.957 14 C -0.182 4.182 15 C 0.471 3.529 16 F -0.284 7.284 17 F -0.570 7.570 18 F -0.607 7.607 19 F -0.599 7.599 20 F -0.587 7.587 21 C -0.181 4.181 22 C 0.041 3.959 23 C 0.090 3.910 24 H 0.192 0.808 25 H 0.146 0.854 26 H 0.119 0.881 27 H 0.181 0.819 28 H 0.184 0.816 29 H 0.146 0.854 30 H 0.153 0.847 31 H 0.223 0.777 32 H 0.126 0.874 33 H 0.126 0.874 34 H 0.222 0.778 35 H 0.149 0.851 36 H 0.166 0.834 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 53.917 33.263 25.523 68.300 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 -0.249 4.249 2 C 0.069 3.931 3 C 0.352 3.648 4 O -0.109 6.109 5 O -0.084 6.084 6 C -0.154 4.154 7 C -0.028 4.028 8 N -0.800 5.800 9 S 2.847 3.153 10 O -0.925 6.925 11 O -0.919 6.919 12 C -0.793 4.793 13 C 0.024 3.976 14 C -0.201 4.201 15 C 0.461 3.539 16 F -0.284 7.284 17 F -0.568 7.568 18 F -0.605 7.605 19 F -0.596 7.596 20 F -0.582 7.582 21 C -0.200 4.200 22 C 0.023 3.977 23 C -0.036 4.036 24 H 0.207 0.793 25 H 0.165 0.835 26 H 0.137 0.863 27 H 0.198 0.802 28 H 0.201 0.799 29 H 0.163 0.837 30 H 0.170 0.830 31 H 0.239 0.761 32 H 0.144 0.856 33 H 0.144 0.856 34 H 0.239 0.761 35 H 0.167 0.833 36 H 0.183 0.817 Dipole moment (debyes) X Y Z Total from point charges 54.741 33.302 25.129 68.827 hybrid contribution -3.834 -0.438 -0.972 3.980 sum 50.907 32.864 24.157 65.231 Atomic orbital electron populations 1.23747 0.82994 1.07450 1.10748 1.28362 1.00758 0.57343 1.06587 1.22598 0.76831 0.80972 0.84442 1.91509 1.62514 1.10651 1.46265 1.91494 1.43756 1.26459 1.46708 1.24698 1.09495 0.86440 0.94720 1.23351 1.09462 0.94557 0.75404 1.59406 1.82258 1.18733 1.19586 1.00775 0.70249 0.71886 0.72423 1.93651 1.74649 1.82059 1.42111 1.93656 1.76672 1.48958 1.72657 1.31727 1.28548 1.12623 1.06371 1.21313 0.85898 0.91783 0.98571 1.21898 0.96404 1.03674 0.98154 1.25749 0.45352 0.90452 0.92378 1.99918 1.35233 1.98879 1.94323 1.99887 1.93129 1.72251 1.91551 1.99901 1.84618 1.80316 1.95655 1.99878 1.81670 1.99114 1.78974 1.99881 1.90211 1.99728 1.68401 1.21795 0.95542 1.00687 1.01999 1.21271 0.86300 0.95516 0.94600 1.23990 1.07546 0.77454 0.94633 0.79263 0.83548 0.86260 0.80183 0.79856 0.83651 0.82975 0.76081 0.85574 0.85639 0.76119 0.83341 0.81720 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 228. 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 -0.20 4.07 8.55 71.98 0.62 4.69 16 2 C 0.08 -1.95 0.87 -51.54 -0.04 -2.00 16 3 C 0.55 -12.41 6.78 71.24 0.48 -11.92 16 4 O -0.21 3.96 17.83 19.05 0.34 4.30 16 5 O -0.19 3.49 16.65 19.05 0.32 3.81 16 6 C -0.12 3.56 5.90 31.78 0.19 3.75 16 7 C 0.09 -2.14 6.59 86.73 0.57 -1.56 16 8 N -0.96 13.46 3.68 -506.42 -1.87 11.59 16 9 S 2.76 7.39 5.93 -56.49 -0.34 7.05 16 10 O -0.93 -6.79 16.87 -128.00 -2.16 -8.95 16 11 O -0.93 -6.75 16.87 -128.00 -2.16 -8.91 16 12 C -0.71 -13.19 5.97 22.27 0.13 -13.05 16 13 C 0.04 1.16 9.52 22.27 0.21 1.37 16 14 C -0.18 -10.03 8.62 22.27 0.19 -9.84 16 15 C 0.47 34.27 4.82 22.27 0.11 34.38 16 16 F -0.28 -33.72 16.66 44.97 0.75 -32.97 16 17 F -0.57 -60.40 15.31 44.97 0.69 -59.71 16 18 F -0.61 -67.40 15.32 44.97 0.69 -66.71 16 19 F -0.60 -66.25 15.32 44.97 0.69 -65.56 16 20 F -0.59 -62.51 15.31 44.97 0.69 -61.82 16 21 C -0.18 -9.91 8.62 22.27 0.19 -9.72 16 22 C 0.04 1.12 9.52 22.27 0.21 1.33 16 23 C 0.09 -1.86 5.54 86.85 0.48 -1.38 16 24 H 0.19 -3.57 7.80 -2.39 -0.02 -3.59 16 25 H 0.15 -3.47 8.07 -2.39 -0.02 -3.48 16 26 H 0.12 -2.21 8.14 -2.39 -0.02 -2.23 16 27 H 0.18 -6.54 8.03 -2.39 -0.02 -6.56 16 28 H 0.18 -6.42 8.05 -2.39 -0.02 -6.43 16 29 H 0.15 -3.61 8.14 -2.39 -0.02 -3.63 16 30 H 0.15 -3.64 8.14 -2.39 -0.02 -3.66 16 31 H 0.22 2.93 7.62 -2.91 -0.02 2.90 16 32 H 0.13 8.06 7.40 -2.91 -0.02 8.04 16 33 H 0.13 7.94 7.40 -2.91 -0.02 7.92 16 34 H 0.22 2.84 7.62 -2.91 -0.02 2.82 16 35 H 0.15 -3.15 8.05 -2.39 -0.02 -3.17 16 36 H 0.17 -4.30 7.45 -2.38 -0.02 -4.31 16 Total: -1.00 -297.97 338.96 0.72 -297.24 By element: Atomic # 1 Polarization: -15.13 SS G_CDS: -0.26 Total: -15.39 kcal Atomic # 6 Polarization: -7.31 SS G_CDS: 3.34 Total: -3.97 kcal Atomic # 7 Polarization: 13.46 SS G_CDS: -1.87 Total: 11.59 kcal Atomic # 8 Polarization: -6.09 SS G_CDS: -3.66 Total: -9.75 kcal Atomic # 9 Polarization: -290.29 SS G_CDS: 3.50 Total: -286.78 kcal Atomic # 16 Polarization: 7.39 SS G_CDS: -0.34 Total: 7.05 kcal Total: -297.97 0.72 -297.24 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. REAL300007648991.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 509.563 kcal (2) G-P(sol) polarization free energy of solvation -297.966 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 211.597 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.724 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -297.242 kcal (6) G-S(sol) free energy of system = (1) + (5) 212.321 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.00 seconds