Wall clock time and date at job start Mon Jan 13 2020 22:58:44 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 H 1.09001 * 109.46801 * 2 1 4 4 C 1.52997 * 109.47127 * 239.99728 * 2 1 3 5 5 C 1.50701 * 109.47011 * 175.00045 * 4 2 1 6 6 O 1.21921 * 120.00246 * 0.02562 * 5 4 2 7 7 O 1.21917 * 119.99705 * 179.97438 * 5 4 2 8 8 N 1.46500 * 109.46998 * 119.99942 * 2 1 3 9 9 S 1.65597 * 120.00032 * 265.00099 * 8 2 1 10 10 O 1.42101 * 106.40300 * 178.53855 * 9 8 2 11 11 O 1.42102 * 106.40276 * 311.45829 * 9 8 2 12 12 C 1.76206 * 107.22170 * 64.99926 * 9 8 2 13 13 C 1.38233 * 119.99757 * 270.27834 * 12 9 8 14 14 C 1.38235 * 120.00000 * 180.02562 * 13 12 9 15 15 C 1.38238 * 119.99809 * 359.97073 * 14 13 12 16 Xx 1.81003 * 119.99983 * 179.97438 * 15 14 13 17 16 F 8.57703 * 47.32727 * 56.24331 * 2 1 3 18 17 F 1.60996 * 90.00241 * 135.00078 * 16 15 14 19 18 F 1.61009 * 89.99652 * 314.99902 * 16 15 14 20 19 F 1.60998 * 89.99956 * 225.00199 * 16 15 14 21 20 F 1.61005 * 90.00203 * 44.99791 * 16 15 14 22 21 C 1.38237 * 120.00008 * 359.96064 * 15 14 13 23 22 C 1.38231 * 120.00037 * 89.99702 * 12 9 8 24 23 H 1.09001 * 109.47002 * 59.99846 * 1 2 3 25 24 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 26 25 H 1.09000 * 109.47050 * 300.00112 * 1 2 3 27 26 H 1.08993 * 109.47322 * 295.00205 * 4 2 1 28 27 H 1.09002 * 109.47196 * 55.00329 * 4 2 1 29 28 H 0.96999 * 120.00243 * 84.99135 * 8 2 1 30 29 H 1.08002 * 120.00510 * 359.97298 * 13 12 9 31 30 H 1.07997 * 120.00283 * 179.97438 * 14 13 12 32 31 H 1.07996 * 119.99416 * 180.02562 * 22 15 14 33 32 H 1.08003 * 120.00043 * 0.21196 * 23 12 9 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 1 1.8933 1.0277 0.0000 4 6 2.0401 -0.7213 -1.2492 5 6 3.5420 -0.6150 -1.3126 6 8 4.1483 -0.0180 -0.4394 7 8 4.1508 -1.1266 -2.2367 8 7 2.0184 -0.6906 1.1962 9 16 2.4122 0.1772 2.5505 10 8 2.8123 -0.7698 3.5315 11 8 3.2437 1.2443 2.1156 12 6 0.9275 0.9148 3.1475 13 6 0.5488 2.1663 2.6991 14 6 -0.6157 2.7453 3.1678 15 6 -1.4018 2.0724 4.0844 16 9 -4.2835 3.5041 5.2430 17 9 -3.7025 1.4351 4.4953 18 9 -2.1498 4.2265 4.9022 19 9 -2.5377 2.3960 6.1994 20 9 -3.3147 3.2656 3.1979 21 6 -1.0238 0.8202 4.5317 22 6 0.1385 0.2395 4.0597 23 1 -0.3633 0.5139 -0.8900 24 1 -0.3633 -1.0276 0.0005 25 1 -0.3633 0.5139 0.8900 26 1 1.7517 -1.7715 -1.2055 27 1 1.6055 -0.2618 -2.1370 28 1 2.1109 -1.6562 1.1950 29 1 1.1630 2.6923 1.9832 30 1 -0.9114 3.7233 2.8178 31 1 -1.6382 0.2944 5.2476 32 1 0.4338 -0.7388 4.4092 RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300007972630.mol2 33 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 22:58:44 Heat of formation + Delta-G solvation = 197.124628 kcal Electronic energy + Delta-G solvation = -30141.502284 eV Core-core repulsion = 24625.379066 eV Total energy + Delta-G solvation = -5516.123218 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 336.051 amu Computer time = 7.40 seconds Orbital eigenvalues (eV) -43.87595 -41.60199 -40.64903 -40.15005 -40.10682 -40.02079 -39.97507 -39.37635 -38.71930 -38.34343 -37.18205 -32.84412 -32.52789 -32.19356 -29.97324 -24.11751 -24.03356 -23.87043 -22.63758 -21.26770 -19.67007 -19.39877 -19.19985 -19.11271 -18.44806 -17.51531 -16.77799 -16.22685 -15.96373 -15.60625 -15.30036 -14.88897 -14.81951 -14.57581 -14.24888 -14.14902 -13.60923 -13.49647 -13.39766 -13.33379 -12.94946 -12.70652 -12.62089 -12.55788 -12.10687 -12.04561 -11.35421 -11.19833 -10.98730 -10.98503 -10.65870 -10.53341 -10.47987 -10.28601 -10.10474 -9.94308 -9.78912 -9.61305 -9.25998 -8.65357 -8.52313 -5.77816 -2.79872 -1.15559 -0.92288 -0.52187 -0.35520 -0.12753 0.70917 1.50068 2.08289 2.10749 2.44134 2.94034 3.25022 3.30872 3.36596 3.48124 3.59906 3.69800 3.70780 3.85215 3.94442 4.03925 4.35164 4.35753 4.42744 4.62743 4.64674 4.67794 4.82814 5.36756 5.39700 5.50945 5.67056 Molecular weight = 336.05amu Principal moments of inertia in cm(-1) A = 0.021956 B = 0.003707 C = 0.003497 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1274.968503 B = 7550.810365 C = 8005.126527 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.166 4.166 2 C 0.092 3.908 3 H 0.173 0.827 4 C 0.044 3.956 5 C 0.531 3.469 6 O -0.185 6.185 7 O -0.171 6.171 8 N -1.047 6.047 9 S 2.744 3.256 10 O -0.950 6.950 11 O -0.930 6.930 12 C -0.712 4.712 13 C 0.041 3.959 14 C -0.179 4.179 15 C 0.472 3.528 16 F -0.284 7.284 17 F -0.574 7.574 18 F -0.604 7.604 19 F -0.604 7.604 20 F -0.583 7.583 21 C -0.185 4.185 22 C 0.042 3.958 23 H 0.139 0.861 24 H 0.125 0.875 25 H 0.071 0.929 26 H 0.271 0.729 27 H 0.276 0.724 28 H 0.456 0.544 29 H 0.230 0.770 30 H 0.131 0.869 31 H 0.121 0.879 32 H 0.214 0.786 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 43.232 -30.748 -45.385 69.816 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 -0.223 4.223 2 C -0.017 4.017 3 H 0.191 0.809 4 C 0.004 3.996 5 C 0.339 3.661 6 O -0.080 6.080 7 O -0.069 6.069 8 N -0.822 5.822 9 S 2.826 3.174 10 O -0.940 6.940 11 O -0.919 6.919 12 C -0.792 4.792 13 C 0.023 3.977 14 C -0.197 4.197 15 C 0.462 3.538 16 F -0.284 7.284 17 F -0.572 7.572 18 F -0.601 7.601 19 F -0.601 7.601 20 F -0.578 7.578 21 C -0.204 4.204 22 C 0.024 3.976 23 H 0.157 0.843 24 H 0.143 0.857 25 H 0.089 0.911 26 H 0.287 0.713 27 H 0.291 0.709 28 H 0.300 0.700 29 H 0.247 0.753 30 H 0.149 0.851 31 H 0.139 0.861 32 H 0.230 0.770 Dipole moment (debyes) X Y Z Total from point charges 44.599 -30.404 -45.068 70.317 hybrid contribution -2.886 1.216 1.856 3.640 sum 41.713 -29.187 -43.212 66.777 Atomic orbital electron populations 1.22990 0.82778 1.08867 1.07654 1.23131 0.94664 1.01955 0.81957 0.80941 1.28526 0.48123 1.16508 1.06447 1.23400 0.83203 0.75733 0.83791 1.91631 1.10667 1.56456 1.49269 1.91561 1.08635 1.61402 1.45284 1.56374 1.75623 1.23163 1.27038 1.01168 0.70643 0.72943 0.72655 1.93660 1.79470 1.62097 1.58767 1.93665 1.61165 1.55792 1.81297 1.31679 1.25768 1.07321 1.14384 1.21376 0.88448 0.91981 0.95942 1.21897 0.95667 1.03713 0.98463 1.25723 0.56672 0.85212 0.86188 1.99918 1.47611 1.81746 1.99092 1.99888 1.94655 1.63848 1.98815 1.99899 1.76492 1.90896 1.92838 1.99879 1.85411 1.89615 1.85198 1.99880 1.90607 1.93570 1.73758 1.21785 1.00446 0.93458 1.04734 1.21189 0.85516 1.00269 0.90644 0.84289 0.85684 0.91076 0.71346 0.70859 0.70020 0.75337 0.85135 0.86112 0.76955 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 204. 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 -0.17 2.94 9.52 71.98 0.69 3.62 16 2 C 0.09 -2.34 2.47 44.99 0.11 -2.23 16 3 H 0.17 -4.53 7.31 -2.39 -0.02 -4.55 16 4 C 0.04 -1.78 5.38 29.85 0.16 -1.62 16 5 C 0.53 -16.27 7.92 71.24 0.56 -15.71 16 6 O -0.18 3.71 16.01 19.17 0.31 4.01 16 7 O -0.17 4.51 18.00 19.07 0.34 4.85 16 8 N -1.05 18.14 4.61 -169.38 -0.78 17.36 16 9 S 2.74 6.39 5.72 -56.49 -0.32 6.06 16 10 O -0.95 -9.07 17.28 -128.00 -2.21 -11.28 16 11 O -0.93 -4.25 16.39 -127.83 -2.10 -6.34 16 12 C -0.71 -13.88 5.07 22.27 0.11 -13.76 16 13 C 0.04 1.07 8.56 22.27 0.19 1.26 16 14 C -0.18 -9.74 8.62 22.27 0.19 -9.55 16 15 C 0.47 34.92 4.82 22.27 0.11 35.03 16 16 F -0.28 -33.97 16.66 44.97 0.75 -33.22 16 17 F -0.57 -62.13 15.31 44.97 0.69 -61.44 16 18 F -0.60 -67.06 15.32 44.97 0.69 -66.37 16 19 F -0.60 -67.70 15.32 44.97 0.69 -67.01 16 20 F -0.58 -62.23 15.31 44.97 0.69 -61.54 16 21 C -0.19 -10.67 8.62 22.27 0.19 -10.48 16 22 C 0.04 1.28 9.52 22.27 0.21 1.49 16 23 H 0.14 -3.18 8.14 -2.39 -0.02 -3.20 16 24 H 0.12 -2.80 8.14 -2.39 -0.02 -2.82 16 25 H 0.07 -0.14 6.15 -2.39 -0.01 -0.15 16 26 H 0.27 -13.79 8.14 -2.39 -0.02 -13.81 16 27 H 0.28 -14.07 8.14 -2.39 -0.02 -14.09 16 28 H 0.46 -12.06 8.84 -96.75 -0.85 -12.92 16 29 H 0.23 2.33 7.62 -2.91 -0.02 2.31 16 30 H 0.13 8.17 7.40 -2.91 -0.02 8.14 16 31 H 0.12 8.09 7.40 -2.91 -0.02 8.07 16 32 H 0.21 3.86 7.62 -2.91 -0.02 3.84 16 Total: -1.00 -316.28 311.31 0.22 -316.06 By element: Atomic # 1 Polarization: -28.14 SS G_CDS: -1.05 Total: -29.19 kcal Atomic # 6 Polarization: -14.47 SS G_CDS: 2.53 Total: -11.95 kcal Atomic # 7 Polarization: 18.14 SS G_CDS: -0.78 Total: 17.36 kcal Atomic # 8 Polarization: -5.10 SS G_CDS: -3.66 Total: -8.76 kcal Atomic # 9 Polarization: -293.09 SS G_CDS: 3.50 Total: -289.58 kcal Atomic # 16 Polarization: 6.39 SS G_CDS: -0.32 Total: 6.06 kcal Total: -316.28 0.22 -316.06 kcal The number of atoms in the molecule is 32 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. REAL300007972630.mol2 33 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 513.186 kcal (2) G-P(sol) polarization free energy of solvation -316.280 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 196.906 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.218 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -316.061 kcal (6) G-S(sol) free energy of system = (1) + (5) 197.125 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.41 seconds