Wall clock time and date at job start Mon Jan 13 2020 22:51:17 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 O 1.42906 * 109.46951 * 359.97438 * 4 2 1 6 6 C 1.42901 * 113.99869 * 180.02562 * 5 4 2 7 7 C 1.52999 * 109.47068 * 180.02562 * 6 5 4 8 8 N 1.46502 * 109.47191 * 64.99996 * 7 6 5 9 9 S 1.65595 * 120.00282 * 165.00184 * 8 7 6 10 10 O 1.42107 * 106.40502 * 178.53685 * 9 8 7 11 11 O 1.42093 * 106.40281 * 311.46179 * 9 8 7 12 12 C 1.76199 * 107.21976 * 64.99796 * 9 8 7 13 13 C 1.38238 * 120.00202 * 270.27760 * 12 9 8 14 14 C 1.38236 * 120.00031 * 179.97438 * 13 12 9 15 15 C 1.38236 * 120.00060 * 359.97431 * 14 13 12 16 Xx 1.81000 * 119.99817 * 179.97438 * 15 14 13 17 16 F 9.71536 * 92.85670 * 157.70436 * 5 1 2 18 17 F 1.61003 * 89.99593 * 135.00341 * 16 15 14 19 18 F 1.60993 * 90.00146 * 315.00116 * 16 15 14 20 19 F 1.61001 * 90.00048 * 225.00345 * 16 15 14 21 20 F 1.61001 * 89.99952 * 45.00345 * 16 15 14 22 21 C 1.38233 * 120.00066 * 359.96263 * 15 14 13 23 22 C 1.38235 * 120.00048 * 90.00021 * 12 9 8 24 23 H 1.08996 * 109.48014 * 119.99946 * 4 2 1 25 24 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 26 25 H 1.09003 * 109.47075 * 300.00248 * 6 5 4 27 26 H 1.08993 * 109.47403 * 60.00523 * 6 5 4 28 27 H 1.08997 * 109.47187 * 184.99889 * 7 6 5 29 28 H 1.09001 * 109.47250 * 305.00426 * 7 6 5 30 29 H 0.97007 * 120.00021 * 344.99597 * 8 7 6 31 30 H 1.07997 * 119.99984 * 359.97410 * 13 12 9 32 31 H 1.07995 * 120.00105 * 179.97438 * 14 13 12 33 32 H 1.08001 * 119.99992 * 180.02562 * 22 15 14 34 33 H 1.08001 * 120.00072 * 0.20535 * 23 12 9 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 8 1.0442 -2.3912 0.0118 6 6 1.6589 -3.6813 0.0186 7 6 0.5760 -4.7621 0.0236 8 7 -0.1815 -4.7002 -1.2288 9 16 -1.1587 -5.9627 -1.6687 10 8 -1.7716 -5.5876 -2.8947 11 8 -0.3820 -7.1429 -1.5172 12 6 -2.4518 -6.0617 -0.4759 13 6 -2.2913 -6.8410 0.6545 14 6 -3.3056 -6.9181 1.5905 15 6 -4.4802 -6.2157 1.3964 16 9 -6.9896 -6.4096 3.7131 17 9 -6.0013 -4.7207 2.5450 18 9 -5.6157 -7.9138 2.6983 19 9 -6.8851 -6.5041 1.4391 20 9 -4.7320 -6.1305 3.8042 21 6 -4.6402 -5.4354 0.2666 22 6 -3.6246 -5.3555 -0.6678 23 1 2.5995 -1.3670 -0.8835 24 1 2.5994 -1.3585 0.8964 25 1 2.2791 -3.7929 -0.8709 26 1 2.2790 -3.7837 0.9090 27 1 1.0420 -5.7429 0.1182 28 1 -0.0979 -4.5973 0.8643 29 1 -0.1108 -3.9197 -1.8004 30 1 -1.3735 -7.3895 0.8064 31 1 -3.1804 -7.5273 2.4735 32 1 -5.5578 -4.8862 0.1151 33 1 -3.7496 -4.7458 -1.5504 RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300007953040.mol2 34 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 22:51:17 Heat of formation + Delta-G solvation = 161.921157 kcal Electronic energy + Delta-G solvation = -31389.366530 eV Core-core repulsion = 25553.034583 eV Total energy + Delta-G solvation = -5836.331947 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 352.051 amu Computer time = 12.33 seconds Orbital eigenvalues (eV) -44.03850 -41.63429 -40.60123 -40.19636 -40.12864 -40.09512 -40.05003 -40.01472 -39.31439 -38.34314 -36.95202 -36.35091 -32.49664 -32.08913 -31.45539 -29.18391 -24.12598 -23.85992 -23.78175 -23.33829 -20.72237 -19.79323 -19.76558 -19.47841 -19.18383 -18.43008 -17.97093 -17.64767 -17.02191 -16.43637 -16.19963 -15.73029 -15.41539 -15.11095 -14.85345 -14.51623 -14.48752 -14.06006 -14.01064 -13.82476 -13.28480 -13.18965 -13.12454 -12.60618 -12.53114 -12.43699 -12.13204 -12.07592 -11.43507 -11.27041 -11.01607 -10.97549 -10.71359 -10.53499 -10.50181 -10.48890 -10.30352 -10.09494 -9.97932 -9.78163 -9.64520 -9.28196 -8.67543 -8.54079 -5.83618 -2.82023 -1.07648 -0.67618 -0.58405 -0.41905 -0.11404 0.28763 1.65180 1.92261 2.20355 2.73250 3.16302 3.21000 3.30086 3.38310 3.55747 3.57960 3.69281 3.75814 4.00140 4.06887 4.23558 4.33972 4.43841 4.48376 4.55917 4.60038 4.63976 4.68297 5.04355 5.27163 5.38939 5.48581 6.26186 Molecular weight = 352.05amu Principal moments of inertia in cm(-1) A = 0.010777 B = 0.003338 C = 0.002840 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2597.407192 B = 8387.096974 C = 9855.351035 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.111 6.111 2 C 0.530 3.470 3 O -0.166 6.166 4 C 0.235 3.765 5 O -0.403 6.403 6 C 0.081 3.919 7 C 0.070 3.930 8 N -1.088 6.088 9 S 2.754 3.246 10 O -0.969 6.969 11 O -0.957 6.957 12 C -0.708 4.708 13 C 0.037 3.963 14 C -0.183 4.183 15 C 0.469 3.531 16 F -0.282 7.282 17 F -0.587 7.587 18 F -0.593 7.593 19 F -0.598 7.598 20 F -0.588 7.588 21 C -0.185 4.185 22 C 0.037 3.963 23 H 0.306 0.694 24 H 0.266 0.734 25 H 0.150 0.850 26 H 0.147 0.853 27 H 0.135 0.865 28 H 0.074 0.926 29 H 0.439 0.561 30 H 0.222 0.778 31 H 0.130 0.870 32 H 0.124 0.876 33 H 0.213 0.787 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 67.506 33.515 -27.271 80.150 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 -0.015 6.015 2 C 0.337 3.663 3 O -0.066 6.066 4 C 0.156 3.844 5 O -0.323 6.323 6 C 0.011 3.989 7 C -0.054 4.054 8 N -0.856 5.856 9 S 2.834 3.166 10 O -0.959 6.959 11 O -0.946 6.946 12 C -0.786 4.786 13 C 0.019 3.981 14 C -0.202 4.202 15 C 0.459 3.541 16 F -0.282 7.282 17 F -0.585 7.585 18 F -0.591 7.591 19 F -0.595 7.595 20 F -0.584 7.584 21 C -0.204 4.204 22 C 0.018 3.982 23 H 0.320 0.680 24 H 0.282 0.718 25 H 0.168 0.832 26 H 0.164 0.836 27 H 0.152 0.848 28 H 0.092 0.908 29 H 0.279 0.721 30 H 0.239 0.761 31 H 0.148 0.852 32 H 0.142 0.858 33 H 0.230 0.770 Dipole moment (debyes) X Y Z Total from point charges 67.062 33.220 -27.775 79.827 hybrid contribution -3.655 0.450 2.429 4.412 sum 63.406 33.669 -25.346 76.134 Atomic orbital electron populations 1.91698 1.10104 1.31355 1.68302 1.23653 0.86422 0.85293 0.70913 1.91609 1.58786 0.91976 1.64213 1.28539 0.70757 0.64808 1.20286 1.87463 1.32410 1.16031 1.96400 1.23865 0.93787 0.71838 1.09423 1.22198 0.95717 1.02312 0.85216 1.55081 1.59042 1.37719 1.33755 1.00686 0.71479 0.73619 0.70846 1.93583 1.77526 1.83591 1.41225 1.93590 1.68063 1.46973 1.86011 1.31977 1.18416 1.10699 1.17513 1.21340 0.96461 0.93086 0.87238 1.21903 0.90892 1.02886 1.04507 1.25681 0.65828 0.92446 0.70133 1.99916 1.90323 1.99986 1.37987 1.99889 1.96783 1.75272 1.86546 1.99898 1.98939 1.76690 1.83539 1.99878 1.92614 1.99870 1.67157 1.99880 1.91439 1.99630 1.67429 1.21784 1.03685 1.02278 0.92687 1.21205 0.87272 0.94784 0.94901 0.68050 0.71849 0.83246 0.83578 0.84773 0.90801 0.72091 0.76129 0.85181 0.85830 0.77045 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 310. 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 -0.11 2.26 17.40 25.17 0.44 2.70 16 2 C 0.53 -17.87 8.13 71.23 0.58 -17.29 16 3 O -0.17 4.92 18.00 19.04 0.34 5.26 16 4 C 0.24 -10.92 6.50 71.23 0.46 -10.46 16 5 O -0.40 12.35 9.68 -130.00 -1.26 11.10 16 6 C 0.08 -2.41 6.13 71.98 0.44 -1.96 16 7 C 0.07 -0.78 6.61 86.38 0.57 -0.21 16 8 N -1.09 4.84 5.96 -187.49 -1.12 3.72 16 9 S 2.75 35.78 5.74 -56.49 -0.32 35.45 16 10 O -0.97 -17.86 17.28 -128.00 -2.21 -20.07 16 11 O -0.96 -15.55 16.76 -128.00 -2.15 -17.69 16 12 C -0.71 -20.99 5.95 22.27 0.13 -20.86 16 13 C 0.04 1.35 9.52 22.27 0.21 1.57 16 14 C -0.18 -11.52 8.62 22.27 0.19 -11.33 16 15 C 0.47 37.93 4.82 22.27 0.11 38.04 16 16 F -0.28 -34.70 16.67 44.97 0.75 -33.95 16 17 F -0.59 -66.31 15.32 44.97 0.69 -65.63 16 18 F -0.59 -68.30 15.31 44.97 0.69 -67.62 16 19 F -0.60 -69.28 15.32 44.97 0.69 -68.59 16 20 F -0.59 -65.98 15.31 44.97 0.69 -65.29 16 21 C -0.19 -11.96 8.62 22.27 0.19 -11.76 16 22 C 0.04 1.42 9.52 22.27 0.21 1.63 16 23 H 0.31 -18.15 8.14 -2.39 -0.02 -18.17 16 24 H 0.27 -14.98 8.14 -2.39 -0.02 -15.00 16 25 H 0.15 -5.70 8.14 -2.39 -0.02 -5.72 16 26 H 0.15 -5.35 8.14 -2.39 -0.02 -5.37 16 27 H 0.13 -1.60 7.75 -2.39 -0.02 -1.61 16 28 H 0.07 -0.35 8.14 -2.39 -0.02 -0.37 16 29 H 0.44 -5.45 8.51 -96.74 -0.82 -6.27 16 30 H 0.22 4.88 7.62 -2.91 -0.02 4.85 16 31 H 0.13 9.13 7.40 -2.91 -0.02 9.11 16 32 H 0.12 8.95 7.40 -2.91 -0.02 8.93 16 33 H 0.21 5.51 7.62 -2.91 -0.02 5.48 16 Total: -1.00 -336.69 330.16 -0.70 -337.39 By element: Atomic # 1 Polarization: -23.11 SS G_CDS: -1.03 Total: -24.14 kcal Atomic # 6 Polarization: -35.74 SS G_CDS: 3.10 Total: -32.64 kcal Atomic # 7 Polarization: 4.84 SS G_CDS: -1.12 Total: 3.72 kcal Atomic # 8 Polarization: -13.88 SS G_CDS: -4.83 Total: -18.71 kcal Atomic # 9 Polarization: -304.57 SS G_CDS: 3.50 Total: -301.07 kcal Atomic # 16 Polarization: 35.78 SS G_CDS: -0.32 Total: 35.45 kcal Total: -336.69 -0.70 -337.39 kcal The number of atoms in the molecule is 33 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. REAL300007953040.mol2 34 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 499.309 kcal (2) G-P(sol) polarization free energy of solvation -336.691 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 162.619 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.698 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -337.388 kcal (6) G-S(sol) free energy of system = (1) + (5) 161.921 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.34 seconds