Wall clock time and date at job start Mon Jan 13 2020 20:44:53 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 1.52998 * 1 3 3 C 1.50699 * 109.46797 * 2 1 4 4 O 1.21930 * 120.00194 * 109.99850 * 3 2 1 5 5 O 1.21926 * 120.00037 * 289.99456 * 3 2 1 6 6 N 1.46498 * 109.47339 * 119.99802 * 2 1 3 7 7 C 1.46501 * 120.00084 * 300.94368 * 6 2 1 8 8 C 1.53004 * 117.49910 * 355.16367 * 7 6 2 9 9 C 1.52993 * 60.00240 * 107.48978 * 8 7 6 10 10 S 1.65602 * 120.00240 * 120.94174 * 6 2 1 11 11 O 1.42099 * 106.40110 * 203.54215 * 10 6 2 12 12 O 1.42095 * 106.39857 * 336.46412 * 10 6 2 13 13 C 1.76199 * 107.21762 * 90.00021 * 10 6 2 14 14 C 1.38229 * 120.00259 * 270.27597 * 13 10 6 15 15 C 1.38234 * 120.00285 * 179.97438 * 14 13 10 16 16 C 1.38232 * 119.99726 * 359.97438 * 15 14 13 17 Xx 1.81001 * 119.99969 * 179.97438 * 16 15 14 18 17 F 9.03904 * 173.30120 * 58.66648 * 2 1 3 19 18 F 1.61001 * 90.00088 * 134.99920 * 17 16 15 20 19 F 1.61001 * 89.99912 * 314.99920 * 17 16 15 21 20 F 1.61000 * 90.00361 * 224.99970 * 17 16 15 22 21 F 1.60997 * 89.99967 * 44.99880 * 17 16 15 23 22 C 1.38235 * 120.00285 * 359.95471 * 16 15 14 24 23 C 1.38236 * 119.99811 * 359.85865 * 23 16 15 25 24 H 1.09004 * 109.47095 * 187.57479 * 1 2 3 26 25 H 1.08996 * 109.47453 * 307.57273 * 1 2 3 27 26 H 1.09000 * 109.47394 * 67.58059 * 1 2 3 28 27 H 1.09002 * 109.47568 * 240.00180 * 2 1 3 29 28 H 1.08998 * 115.55655 * 209.45523 * 7 6 2 30 29 H 1.08998 * 117.50148 * 214.98384 * 8 7 6 31 30 H 1.09002 * 117.49492 * 359.97438 * 8 7 6 32 31 H 1.09002 * 117.49860 * 252.51577 * 9 8 7 33 32 H 1.08996 * 117.50478 * 107.49408 * 9 8 7 34 33 H 1.08005 * 119.99840 * 359.97438 * 14 13 10 35 34 H 1.08002 * 120.00112 * 179.97438 * 15 14 13 36 35 H 1.07993 * 120.00172 * 180.02562 * 23 16 15 37 36 H 1.08001 * 119.99840 * 179.97438 * 24 23 16 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 2.0322 1.4208 0.0000 4 8 2.5759 1.8753 0.9923 5 8 1.8950 2.1159 -0.9923 6 7 2.0184 -0.6905 1.1962 7 6 1.6475 -0.2022 2.5267 8 6 0.8430 1.0970 2.6034 9 6 0.1657 -0.2411 2.9059 10 16 2.9896 -2.0232 1.0444 11 8 2.8425 -2.7659 2.2469 12 8 2.7268 -2.5668 -0.2419 13 6 4.6564 -1.4529 1.0125 14 6 5.2530 -1.1284 -0.1914 15 6 6.5606 -0.6805 -0.2164 16 6 7.2713 -0.5566 0.9627 17 9 10.5073 0.5483 0.9006 18 9 8.6726 1.0074 2.1705 19 9 9.2945 -0.9488 -0.3104 20 9 9.4028 -1.1385 1.9559 21 9 8.5644 1.1971 -0.0959 22 6 6.6742 -0.8797 2.1669 23 6 5.3655 -1.3239 2.1922 24 1 -0.3633 -1.0187 0.1355 25 1 -0.3634 0.6266 0.8145 26 1 -0.3634 0.3919 -0.9500 27 1 1.8934 -0.5138 -0.8900 28 1 2.3742 -0.3918 3.3166 29 1 1.0405 1.7624 3.4438 30 1 0.5900 1.5885 1.6640 31 1 -0.5332 -0.6302 2.1654 32 1 -0.0824 -0.4562 3.9452 33 1 4.6976 -1.2249 -1.1127 34 1 7.0268 -0.4274 -1.1572 35 1 7.2294 -0.7824 3.0881 36 1 4.8991 -1.5767 3.1330 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 REAL300007607676.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 20:44:53 Heat of formation + Delta-G solvation = 226.533604 kcal Electronic energy + Delta-G solvation = -34656.187506 eV Core-core repulsion = 28857.575798 eV Total energy + Delta-G solvation = -5798.611708 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 26.86 seconds Orbital eigenvalues (eV) -44.44620 -44.32867 -44.22020 -44.15285 -43.68217 -41.20006 -40.63567 -38.65194 -38.11482 -37.15105 -34.64447 -34.41118 -33.18513 -32.92081 -31.20776 -25.10711 -24.77217 -24.55769 -23.10494 -22.67629 -20.84280 -19.90339 -19.57119 -18.87289 -17.66625 -17.03942 -16.66205 -16.50891 -16.21474 -15.81359 -15.67441 -15.55017 -15.47169 -15.41847 -15.20489 -14.83808 -14.66576 -14.55112 -14.46833 -14.30517 -14.23847 -14.21521 -14.06525 -13.96845 -13.76863 -13.70128 -13.67221 -13.40592 -13.36390 -13.25685 -13.13759 -13.00760 -12.66650 -12.35142 -12.12850 -12.01375 -11.95904 -11.75170 -11.59630 -11.41111 -11.04100 -11.01834 -10.17436 -10.07348 -9.81171 -8.96472 -5.33467 -4.87718 -3.50030 -1.43586 -0.88162 -0.70968 1.28760 1.72025 2.42600 2.44660 2.66931 2.75197 3.06126 3.26695 3.31850 3.40174 3.73851 3.81431 3.84484 3.99561 4.13373 4.17056 4.20808 4.21646 4.36945 4.37547 4.44446 4.52308 4.64649 4.83543 4.93894 5.00143 5.15389 5.32150 5.43652 5.54760 5.68872 8.21114 8.54237 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.014825 B = 0.003867 C = 0.003642 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1888.277308 B = 7239.040534 C = 7687.067166 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.153 4.153 2 C 0.079 3.921 3 C 0.474 3.526 4 O -0.687 6.687 5 O -0.746 6.746 6 N -0.936 5.936 7 C 0.082 3.918 8 C -0.164 4.164 9 C -0.189 4.189 10 S 2.711 3.289 11 O -0.938 6.938 12 O -0.959 6.959 13 C -0.677 4.677 14 C 0.041 3.959 15 C -0.131 4.131 16 C 0.389 3.611 17 F -0.201 7.201 18 F -0.161 7.161 19 F -0.163 7.163 20 F -0.155 7.155 21 F -0.170 7.170 22 C -0.122 4.122 23 C 0.055 3.945 24 H 0.083 0.917 25 H 0.073 0.927 26 H 0.060 0.940 27 H 0.104 0.896 28 H 0.151 0.849 29 H 0.093 0.907 30 H 0.078 0.922 31 H 0.101 0.899 32 H 0.125 0.875 33 H 0.205 0.795 34 H 0.203 0.797 35 H 0.216 0.784 36 H 0.231 0.769 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.450 -12.622 6.813 14.417 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 -0.211 4.211 2 C -0.029 4.029 3 C 0.310 3.690 4 O -0.603 6.603 5 O -0.665 6.665 6 N -0.773 5.773 7 C -0.024 4.024 8 C -0.202 4.202 9 C -0.228 4.228 10 S 2.798 3.202 11 O -0.928 6.928 12 O -0.949 6.949 13 C -0.760 4.760 14 C 0.023 3.977 15 C -0.149 4.149 16 C 0.383 3.617 17 F -0.201 7.201 18 F -0.160 7.160 19 F -0.161 7.161 20 F -0.154 7.154 21 F -0.168 7.168 22 C -0.140 4.140 23 C 0.037 3.963 24 H 0.102 0.898 25 H 0.091 0.909 26 H 0.079 0.921 27 H 0.121 0.879 28 H 0.168 0.832 29 H 0.112 0.888 30 H 0.096 0.904 31 H 0.120 0.880 32 H 0.143 0.857 33 H 0.222 0.778 34 H 0.220 0.780 35 H 0.233 0.767 36 H 0.247 0.753 Dipole moment (debyes) X Y Z Total from point charges -1.550 -13.107 6.744 14.821 hybrid contribution 2.210 1.457 -0.614 2.717 sum 0.659 -11.650 6.130 13.181 Atomic orbital electron populations 1.22262 0.92636 1.03159 1.03075 1.21974 0.97847 0.96835 0.86265 1.19026 0.78354 0.87371 0.84221 1.90630 1.52855 1.76997 1.39781 1.90668 1.69211 1.64297 1.42357 1.56764 1.61588 1.47664 1.11276 1.21447 0.95262 1.02334 0.83316 1.23167 1.03430 0.91119 1.02527 1.23917 0.94877 1.00163 1.03810 1.01775 0.72322 0.72526 0.73569 1.93597 1.85157 1.67552 1.46514 1.93590 1.83768 1.75975 1.41580 1.32133 1.28297 1.15491 1.00030 1.21506 0.87859 0.88440 0.99888 1.22185 0.91570 1.01090 1.00043 1.28018 0.38804 0.97826 0.97007 2.00000 1.92017 1.28808 1.99313 1.99923 1.77382 1.49394 1.89313 1.99918 1.98028 1.28808 1.89388 1.99919 1.97492 1.21247 1.96740 1.99923 1.75073 1.44849 1.96976 1.22383 0.93434 0.99558 0.98623 1.21730 0.86199 0.88387 0.99955 0.89849 0.90876 0.92137 0.87868 0.83185 0.88816 0.90362 0.88034 0.85714 0.77825 0.77993 0.76709 0.75255 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 546. 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 -0.15 -5.16 7.73 71.98 0.56 -4.60 16 2 C 0.08 3.08 3.03 44.24 0.13 3.21 16 3 C 0.47 25.15 5.94 71.24 0.42 25.57 16 4 O -0.69 -38.17 14.04 19.02 0.27 -37.91 16 5 O -0.75 -47.14 18.00 19.04 0.34 -46.79 16 6 N -0.94 -29.14 2.87 -475.06 -1.37 -30.50 16 7 C 0.08 2.36 5.33 44.99 0.24 2.60 16 8 C -0.16 -5.43 7.38 30.59 0.23 -5.21 16 9 C -0.19 -4.60 9.61 30.59 0.29 -4.31 16 10 S 2.71 67.95 5.69 -56.49 -0.32 67.63 16 11 O -0.94 -22.70 16.49 -128.00 -2.11 -24.81 16 12 O -0.96 -27.46 15.84 -128.00 -2.03 -29.48 16 13 C -0.68 -14.43 5.97 22.27 0.13 -14.30 16 14 C 0.04 0.88 9.52 22.27 0.21 1.09 16 15 C -0.13 -2.91 8.62 22.27 0.19 -2.71 16 16 C 0.39 9.68 4.82 22.27 0.11 9.78 16 17 F -0.20 -8.71 16.66 44.97 0.75 -7.96 16 18 F -0.16 -5.85 15.31 44.97 0.69 -5.16 16 19 F -0.16 -5.66 15.31 44.97 0.69 -4.97 16 20 F -0.16 -5.12 15.31 44.97 0.69 -4.43 16 21 F -0.17 -6.55 15.31 44.97 0.69 -5.86 16 22 C -0.12 -2.21 8.62 22.27 0.19 -2.02 16 23 C 0.06 0.88 9.52 22.27 0.21 1.09 16 24 H 0.08 2.24 7.72 -2.38 -0.02 2.22 16 25 H 0.07 2.48 4.00 -2.39 -0.01 2.47 16 26 H 0.06 2.11 8.14 -2.39 -0.02 2.09 16 27 H 0.10 3.81 6.90 -2.39 -0.02 3.80 16 28 H 0.15 3.28 8.07 -2.39 -0.02 3.26 16 29 H 0.09 2.93 8.14 -2.39 -0.02 2.91 16 30 H 0.08 3.29 3.73 -2.39 -0.01 3.28 16 31 H 0.10 2.43 5.74 -2.39 -0.01 2.41 16 32 H 0.12 2.26 8.14 -2.39 -0.02 2.24 16 33 H 0.21 3.68 7.62 -2.91 -0.02 3.66 16 34 H 0.20 3.97 7.40 -2.91 -0.02 3.95 16 35 H 0.22 2.84 7.40 -2.91 -0.02 2.81 16 36 H 0.23 1.82 7.62 -2.91 -0.02 1.79 16 Total: -1.00 -84.13 327.56 0.98 -83.15 By element: Atomic # 1 Polarization: 37.13 SS G_CDS: -0.23 Total: 36.90 kcal Atomic # 6 Polarization: 7.27 SS G_CDS: 2.92 Total: 10.20 kcal Atomic # 7 Polarization: -29.14 SS G_CDS: -1.37 Total: -30.50 kcal Atomic # 8 Polarization: -135.46 SS G_CDS: -3.53 Total: -138.99 kcal Atomic # 9 Polarization: -31.89 SS G_CDS: 3.50 Total: -28.38 kcal Atomic # 16 Polarization: 67.95 SS G_CDS: -0.32 Total: 67.63 kcal Total: -84.13 0.98 -83.15 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. REAL300007607676.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 309.688 kcal (2) G-P(sol) polarization free energy of solvation -84.132 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 225.556 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.978 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -83.155 kcal (6) G-S(sol) free energy of system = (1) + (5) 226.534 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 26.87 seconds