Wall clock time and date at job start Thu Jan 16 2020 20:01:51 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 C 1.53002 * 119.53880 * 220.70877 * 4 2 1 6 6 C 1.53000 * 60.55493 * 248.22639 * 5 4 2 7 7 H 1.09005 * 119.54035 * 111.76750 * 6 5 4 8 8 C 1.54392 * 118.12355 * 266.85996 * 6 5 4 9 9 N 1.48147 * 104.61819 * 87.19247 * 8 6 5 10 10 S 1.65600 * 127.84244 * 140.41237 * 9 8 6 11 11 O 1.42103 * 106.40211 * 203.51362 * 10 9 8 12 12 O 1.42091 * 106.39985 * 336.43668 * 10 9 8 13 13 C 1.76203 * 107.21601 * 89.97468 * 10 9 8 14 14 C 1.38230 * 120.00008 * 270.27788 * 13 10 9 15 15 C 1.38238 * 119.99776 * 180.02562 * 14 13 10 16 16 C 1.38228 * 119.99981 * 359.97139 * 15 14 13 17 Xx 1.81004 * 119.99996 * 179.97438 * 16 15 14 18 17 F 9.11914 * 115.65137 * 155.49240 * 8 1 2 19 18 F 1.60996 * 90.00195 * 134.99746 * 17 16 15 20 19 F 1.61000 * 90.00149 * 315.00075 * 17 16 15 21 20 F 1.60991 * 90.00295 * 225.00055 * 17 16 15 22 21 F 1.61004 * 89.99739 * 45.00270 * 17 16 15 23 22 C 1.38230 * 120.00444 * 359.95995 * 16 15 14 24 23 C 1.38239 * 119.99650 * 90.00013 * 13 10 9 25 24 C 1.50473 * 105.24682 * 323.44343 * 9 8 6 26 25 H 1.08994 * 117.44716 * 355.87441 * 5 4 2 27 26 H 1.09004 * 117.44466 * 140.58078 * 5 4 2 28 27 H 1.09001 * 110.40930 * 205.97009 * 8 6 5 29 28 H 1.08996 * 110.40764 * 328.40703 * 8 6 5 30 29 H 1.07998 * 120.00316 * 359.97418 * 14 13 10 31 30 H 1.08001 * 119.99589 * 179.97438 * 15 14 13 32 31 H 1.08007 * 120.00519 * 180.02562 * 23 16 15 33 32 H 1.08001 * 120.00067 * 0.20790 * 24 13 10 34 33 H 1.08993 * 110.40774 * 280.79898 * 25 9 8 35 34 H 1.09006 * 110.40570 * 158.36993 * 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 6 3.2239 -1.4495 0.8750 6 6 3.3628 -1.4448 -0.6486 7 1 3.8532 -0.6050 -1.1410 8 6 3.3586 -2.8023 -1.3840 9 7 1.9263 -3.0897 -1.6303 10 16 1.2417 -3.7553 -2.9833 11 8 -0.1162 -3.3367 -2.9933 12 8 2.1409 -3.5022 -4.0539 13 6 1.2221 -5.5021 -2.7523 14 6 2.2980 -6.2658 -3.1645 15 6 2.2823 -7.6363 -2.9838 16 6 1.1911 -8.2427 -2.3903 17 9 1.1529 -11.6331 -1.9423 18 9 0.6246 -9.8335 -0.6534 19 9 1.7163 -10.2409 -3.6551 20 9 -0.3441 -10.0912 -2.6978 21 9 2.6849 -9.9831 -1.6107 22 6 0.1159 -7.4788 -1.9768 23 6 0.1332 -6.1079 -2.1536 24 6 1.2049 -2.5769 -0.4134 25 1 3.5664 -0.5659 1.4134 26 1 3.3710 -2.3989 1.3899 27 1 3.8984 -2.7250 -2.3278 28 1 3.7989 -3.5763 -0.7556 29 1 3.1504 -5.7921 -3.6285 30 1 3.1228 -8.2330 -3.3062 31 1 -0.7366 -7.9526 -1.5127 32 1 -0.7068 -5.5110 -1.8306 33 1 1.2937 -3.2872 0.4085 34 1 0.1559 -2.3902 -0.6440 RHF calculation, no. of doubly occupied orbitals= 65 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 REAL300017239910.mol2 35 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 20:01:51 Heat of formation + Delta-G solvation = 213.555012 kcal Electronic energy + Delta-G solvation = -32711.065828 eV Core-core repulsion = 26939.202804 eV Total energy + Delta-G solvation = -5771.863024 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 360.051 amu Computer time = 9.19 seconds Orbital eigenvalues (eV) -44.40003 -44.28523 -44.17273 -44.11018 -43.63350 -41.20329 -40.93826 -38.63666 -38.56115 -37.18896 -35.02649 -34.02132 -33.15264 -32.90915 -29.52116 -26.10232 -24.75483 -24.49315 -23.78339 -21.82565 -20.60142 -19.51297 -19.26202 -18.48746 -17.61575 -16.93593 -16.62433 -16.50632 -16.47919 -15.96695 -15.50304 -15.46429 -15.44393 -15.18006 -15.14277 -14.94647 -14.79405 -14.51001 -14.42143 -14.26343 -14.17935 -14.11388 -14.01416 -13.92322 -13.71947 -13.71350 -13.62497 -13.55826 -13.44502 -13.22828 -13.09471 -12.79846 -12.60176 -12.29246 -12.20326 -11.91106 -11.59782 -11.40251 -11.37822 -11.00871 -10.73151 -10.41002 -10.25270 -10.10914 -9.50765 -5.28777 -4.83116 -3.43982 -1.45405 -1.01140 -0.68253 1.29572 1.79689 2.31541 2.45982 2.50905 2.70125 2.75483 3.28304 3.33161 3.48319 3.55108 3.77475 3.81291 3.93975 4.00341 4.05226 4.17872 4.27346 4.38185 4.42190 4.50578 4.66793 4.68890 4.86405 4.91309 4.97230 5.08217 5.19612 5.22314 5.40222 8.05904 8.38660 Molecular weight = 360.05amu Principal moments of inertia in cm(-1) A = 0.018911 B = 0.002907 C = 0.002862 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1480.246538 B = 9629.218210 C = 9780.899947 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.732 6.732 2 C 0.500 3.500 3 O -0.740 6.740 4 C -0.246 4.246 5 C -0.087 4.087 6 C -0.155 4.155 7 H 0.096 0.904 8 C 0.155 3.845 9 N -1.019 6.019 10 S 2.725 3.275 11 O -0.968 6.968 12 O -0.953 6.953 13 C -0.664 4.664 14 C 0.060 3.940 15 C -0.122 4.122 16 C 0.390 3.610 17 F -0.203 7.203 18 F -0.162 7.162 19 F -0.162 7.162 20 F -0.166 7.166 21 F -0.157 7.157 22 C -0.126 4.126 23 C 0.051 3.949 24 C 0.175 3.825 25 H 0.081 0.919 26 H 0.143 0.857 27 H 0.109 0.891 28 H 0.128 0.872 29 H 0.228 0.772 30 H 0.213 0.787 31 H 0.206 0.794 32 H 0.212 0.788 33 H 0.115 0.885 34 H 0.075 0.925 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.043 -18.920 -5.522 20.929 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 -0.651 6.651 2 C 0.339 3.661 3 O -0.659 6.659 4 C -0.250 4.250 5 C -0.124 4.124 6 C -0.176 4.176 7 H 0.114 0.886 8 C 0.032 3.968 9 N -0.859 5.859 10 S 2.815 3.185 11 O -0.959 6.959 12 O -0.944 6.944 13 C -0.749 4.749 14 C 0.042 3.958 15 C -0.139 4.139 16 C 0.384 3.616 17 F -0.203 7.203 18 F -0.160 7.160 19 F -0.161 7.161 20 F -0.165 7.165 21 F -0.156 7.156 22 C -0.143 4.143 23 C 0.033 3.967 24 C 0.051 3.949 25 H 0.099 0.901 26 H 0.161 0.839 27 H 0.127 0.873 28 H 0.146 0.854 29 H 0.245 0.755 30 H 0.230 0.770 31 H 0.223 0.777 32 H 0.229 0.771 33 H 0.132 0.868 34 H 0.093 0.907 Dipole moment (debyes) X Y Z Total from point charges 6.480 -18.193 -6.373 20.337 hybrid contribution -0.327 -1.482 0.554 1.615 sum 6.153 -19.675 -5.819 21.420 Atomic orbital electron populations 1.90571 1.19868 1.91364 1.63254 1.18330 0.85761 0.87280 0.74688 1.90572 1.74550 1.36957 1.63827 1.24004 0.91696 0.98442 1.10899 1.22946 0.93787 1.04157 0.91517 1.23695 0.98037 1.00053 0.95783 0.88573 1.21900 0.79148 0.93915 1.01865 1.59789 1.17465 1.73970 1.34653 1.01000 0.72634 0.73333 0.71511 1.93627 1.35723 1.80587 1.85918 1.93591 1.65802 1.84199 1.50764 1.31704 1.02832 1.28142 1.12212 1.21686 0.97849 0.85722 0.90553 1.22341 0.99304 0.93006 0.99276 1.28067 0.98662 0.31813 1.03020 2.00000 1.85595 1.98639 1.36023 1.99921 1.97455 1.87663 1.30980 1.99921 1.97498 1.97157 1.21529 1.99921 1.66808 1.96626 1.53145 1.99920 1.65863 1.89552 1.60267 1.22227 0.99990 0.90030 1.02093 1.21563 0.97700 0.87761 0.89654 1.21677 0.94933 0.92381 0.85890 0.90084 0.83917 0.87276 0.85411 0.75539 0.77008 0.77674 0.77113 0.86752 0.90652 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 202. 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 -0.73 -51.20 17.18 19.05 0.33 -50.87 16 2 C 0.50 31.53 7.86 71.23 0.56 32.09 16 3 O -0.74 -51.93 17.78 19.04 0.34 -51.59 16 4 C -0.25 -10.35 2.91 -52.02 -0.15 -10.51 16 5 C -0.09 -2.69 9.77 30.60 0.30 -2.39 16 6 C -0.16 -4.90 6.84 -9.89 -0.07 -4.97 16 7 H 0.10 3.47 8.14 -2.38 -0.02 3.45 16 8 C 0.16 2.91 7.08 86.54 0.61 3.52 16 9 N -1.02 -23.28 3.80 -497.04 -1.89 -25.17 16 10 S 2.72 54.75 6.03 -56.49 -0.34 54.40 16 11 O -0.97 -27.94 16.54 -128.00 -2.12 -30.06 16 12 O -0.95 -21.39 16.69 -128.00 -2.14 -23.53 16 13 C -0.66 -6.18 5.97 22.27 0.13 -6.04 16 14 C 0.06 0.25 9.52 22.27 0.21 0.46 16 15 C -0.12 -0.80 8.62 22.27 0.19 -0.60 16 16 C 0.39 5.09 4.82 22.27 0.11 5.20 16 17 F -0.20 -7.28 16.66 44.97 0.75 -6.53 16 18 F -0.16 -4.33 15.31 44.97 0.69 -3.64 16 19 F -0.16 -4.23 15.32 44.97 0.69 -3.54 16 20 F -0.17 -4.51 15.32 44.97 0.69 -3.82 16 21 F -0.16 -4.03 15.31 44.97 0.69 -3.34 16 22 C -0.13 -1.12 8.62 22.27 0.19 -0.93 16 23 C 0.05 0.39 9.52 22.27 0.21 0.60 16 24 C 0.17 5.45 6.81 86.07 0.59 6.04 16 25 H 0.08 2.89 8.14 -2.39 -0.02 2.87 16 26 H 0.14 2.82 8.14 -2.38 -0.02 2.80 16 27 H 0.11 1.64 7.73 -2.39 -0.02 1.62 16 28 H 0.13 1.13 8.14 -2.39 -0.02 1.11 16 29 H 0.23 -0.48 7.62 -2.91 -0.02 -0.50 16 30 H 0.21 0.68 7.40 -2.91 -0.02 0.66 16 31 H 0.21 1.40 7.40 -2.91 -0.02 1.38 16 32 H 0.21 1.03 7.62 -2.91 -0.02 1.00 16 33 H 0.11 2.43 8.10 -2.39 -0.02 2.41 16 34 H 0.07 2.85 7.03 -2.38 -0.02 2.83 16 Total: -1.00 -105.93 329.74 0.35 -105.58 By element: Atomic # 1 Polarization: 19.86 SS G_CDS: -0.22 Total: 19.64 kcal Atomic # 6 Polarization: 19.59 SS G_CDS: 2.89 Total: 22.47 kcal Atomic # 7 Polarization: -23.28 SS G_CDS: -1.89 Total: -25.17 kcal Atomic # 8 Polarization: -152.47 SS G_CDS: -3.59 Total: -156.05 kcal Atomic # 9 Polarization: -24.38 SS G_CDS: 3.50 Total: -20.88 kcal Atomic # 16 Polarization: 54.75 SS G_CDS: -0.34 Total: 54.40 kcal Total: -105.93 0.35 -105.58 kcal The number of atoms in the molecule is 34 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. REAL300017239910.mol2 35 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 319.136 kcal (2) G-P(sol) polarization free energy of solvation -105.934 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 213.201 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.354 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -105.581 kcal (6) G-S(sol) free energy of system = (1) + (5) 213.555 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.19 seconds