Wall clock time and date at job start Thu Jan 16 2020 20:57:50 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 C 1.52992 * 109.47294 * 179.97438 * 7 6 5 9 9 N 1.46500 * 109.47188 * 179.97438 * 8 7 6 10 10 S 1.65606 * 120.00227 * 165.00290 * 9 8 7 11 11 O 1.42094 * 106.40559 * 178.54169 * 10 9 8 12 12 O 1.42107 * 106.39819 * 311.46282 * 10 9 8 13 13 C 1.76202 * 107.21913 * 64.99705 * 10 9 8 14 14 C 1.38230 * 119.99925 * 270.27837 * 13 10 9 15 15 C 1.38237 * 119.99526 * 179.97438 * 14 13 10 16 16 C 1.38229 * 120.00347 * 359.97438 * 15 14 13 17 Xx 1.81004 * 120.00189 * 179.97438 * 16 15 14 18 17 F 9.79239 * 136.80875 * 52.69370 * 7 1 2 19 18 F 1.60998 * 90.00007 * 135.00085 * 17 16 15 20 19 F 1.61009 * 89.99861 * 314.99798 * 17 16 15 21 20 F 1.61001 * 89.99931 * 224.99863 * 17 16 15 22 21 F 1.60996 * 89.99851 * 45.00073 * 17 16 15 23 22 C 1.38233 * 119.99999 * 359.95904 * 16 15 14 24 23 C 1.38227 * 119.99634 * 90.00120 * 13 10 9 25 24 H 1.08996 * 109.48014 * 119.99946 * 4 2 1 26 25 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 27 26 H 1.09003 * 109.47075 * 300.00248 * 6 5 4 28 27 H 1.08993 * 109.47403 * 60.00523 * 6 5 4 29 28 H 1.09003 * 109.47115 * 299.99905 * 7 6 5 30 29 H 1.09007 * 109.46984 * 59.99808 * 7 6 5 31 30 H 1.08996 * 109.47716 * 300.00148 * 8 7 6 32 31 H 1.09007 * 109.47144 * 60.00051 * 8 7 6 33 32 H 0.97004 * 120.00195 * 345.00526 * 9 8 7 34 33 H 1.08003 * 120.00237 * 359.97438 * 14 13 10 35 34 H 1.08009 * 119.99755 * 179.97438 * 15 14 13 36 35 H 1.08005 * 120.00516 * 180.02562 * 23 16 15 37 36 H 1.08008 * 120.00390 * 0.20822 * 24 13 10 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 6 1.2340 -6.1433 0.0301 9 7 0.1971 -7.1782 0.0356 10 16 0.5895 -8.7455 -0.3280 11 8 -0.6091 -9.4984 -0.2040 12 8 1.3587 -8.6998 -1.5220 13 6 1.6712 -9.3197 0.9389 14 6 3.0376 -9.1573 0.8071 15 6 3.8861 -9.6074 1.8013 16 6 3.3682 -10.2193 2.9274 17 9 5.4660 -11.3355 5.3873 18 9 3.5139 -10.1653 5.3448 19 9 5.4447 -11.4531 3.1127 20 9 3.6526 -12.1884 4.3094 21 9 5.3059 -9.4300 4.1482 22 6 2.0017 -10.3804 3.0598 23 6 1.1530 -9.9273 2.0671 24 1 2.5995 -1.3670 -0.8835 25 1 2.5994 -1.3585 0.8964 26 1 2.2791 -3.7929 -0.8709 27 1 2.2790 -3.7837 0.9090 28 1 -0.0445 -4.6506 0.9128 29 1 -0.0439 -4.6595 -0.8672 30 1 1.8542 -6.2546 -0.8592 31 1 1.8542 -6.2461 0.9207 32 1 -0.7193 -6.9454 0.2521 33 1 3.4422 -8.6789 -0.0726 34 1 4.9538 -9.4809 1.6981 35 1 1.5969 -10.8581 3.9398 36 1 0.0853 -10.0532 2.1706 RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300017548552.mol2 37 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 20:57:50 Heat of formation + Delta-G solvation = 159.556119 kcal Electronic energy + Delta-G solvation = -32612.681742 eV Core-core repulsion = 26620.709621 eV Total energy + Delta-G solvation = -5991.972121 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 366.066 amu Computer time = 14.35 seconds Orbital eigenvalues (eV) -44.07107 -41.12873 -40.59972 -40.15592 -40.12670 -40.11259 -40.04483 -40.02083 -39.32506 -38.34366 -37.02119 -36.90970 -32.91191 -32.48100 -32.07133 -30.40690 -26.09879 -24.00771 -23.83483 -23.47911 -22.72425 -20.59361 -19.79835 -19.76635 -19.42903 -19.11819 -18.31228 -18.02338 -17.65234 -17.09756 -16.36920 -16.19276 -15.89839 -15.58035 -15.36112 -14.93975 -14.82353 -14.54374 -14.43738 -14.03177 -13.92512 -13.64445 -13.18581 -13.12359 -12.59503 -12.57059 -12.54336 -12.38170 -12.29586 -11.81791 -11.66816 -11.27722 -11.22444 -10.91856 -10.87585 -10.86119 -10.52047 -10.40135 -10.38939 -10.19400 -10.11337 -9.74284 -9.64677 -9.34278 -9.30480 -9.28419 -8.22997 -5.89217 -2.73533 -1.06141 -0.66467 -0.62743 -0.40704 -0.09260 0.22165 1.58478 1.97441 2.24178 2.74248 3.17130 3.19005 3.23234 3.39583 3.51230 3.58755 3.77906 3.80668 3.95913 4.05532 4.08010 4.13000 4.35357 4.41230 4.51726 4.56843 4.64439 4.69218 4.71188 4.76892 5.16534 5.22296 5.39703 5.47189 5.49485 6.22569 Molecular weight = 366.07amu Principal moments of inertia in cm(-1) A = 0.010214 B = 0.002355 C = 0.002032 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2740.622911 B =11885.421068 C =13774.751376 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.100 6.100 2 C 0.532 3.468 3 O -0.168 6.168 4 C 0.238 3.762 5 O -0.391 6.391 6 C 0.077 3.923 7 C -0.133 4.133 8 C 0.088 3.912 9 N -1.094 6.094 10 S 2.755 3.245 11 O -0.973 6.973 12 O -0.955 6.955 13 C -0.707 4.707 14 C 0.042 3.958 15 C -0.178 4.178 16 C 0.479 3.521 17 F -0.355 7.355 18 F -0.575 7.575 19 F -0.580 7.580 20 F -0.587 7.587 21 F -0.568 7.568 22 C -0.186 4.186 23 C 0.036 3.964 24 H 0.298 0.702 25 H 0.260 0.740 26 H 0.134 0.866 27 H 0.109 0.891 28 H 0.086 0.914 29 H 0.100 0.900 30 H 0.109 0.891 31 H 0.076 0.924 32 H 0.435 0.565 33 H 0.227 0.773 34 H 0.136 0.864 35 H 0.124 0.876 36 H 0.209 0.791 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -26.768 69.011 -40.200 84.233 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 -0.004 6.004 2 C 0.339 3.661 3 O -0.066 6.066 4 C 0.159 3.841 5 O -0.311 6.311 6 C 0.006 3.994 7 C -0.172 4.172 8 C -0.038 4.038 9 N -0.860 5.860 10 S 2.836 3.164 11 O -0.963 6.963 12 O -0.945 6.945 13 C -0.785 4.785 14 C 0.024 3.976 15 C -0.196 4.196 16 C 0.469 3.531 17 F -0.355 7.355 18 F -0.573 7.573 19 F -0.578 7.578 20 F -0.584 7.584 21 F -0.566 7.566 22 C -0.205 4.205 23 C 0.018 3.982 24 H 0.312 0.688 25 H 0.275 0.725 26 H 0.152 0.848 27 H 0.127 0.873 28 H 0.104 0.896 29 H 0.118 0.882 30 H 0.127 0.873 31 H 0.094 0.906 32 H 0.274 0.726 33 H 0.244 0.756 34 H 0.153 0.847 35 H 0.142 0.858 36 H 0.226 0.774 Dipole moment (debyes) X Y Z Total from point charges -27.263 68.860 -40.882 84.595 hybrid contribution 1.253 -1.078 3.214 3.614 sum -26.010 67.783 -37.668 81.792 Atomic orbital electron populations 1.91619 1.09525 1.30611 1.68682 1.23549 0.86446 0.85176 0.70881 1.91635 1.58668 0.92517 1.63821 1.28437 0.70928 0.64936 1.19810 1.87355 1.31969 1.15354 1.96462 1.23416 0.95412 0.73082 1.07462 1.21756 0.99222 0.90027 1.06169 1.21686 0.90073 0.87113 1.04896 1.55137 1.19384 1.23312 1.88161 1.00576 0.71465 0.72631 0.71721 1.93579 1.45448 1.70665 1.86591 1.93573 1.72691 1.86613 1.41598 1.31890 1.10088 1.18199 1.18358 1.21336 0.89482 0.92142 0.94597 1.21844 1.04380 1.01999 0.91423 1.25596 0.75012 0.85855 0.66590 2.00000 1.60486 1.93247 1.81776 1.99878 1.69622 1.99616 1.88151 1.99879 1.85430 1.97751 1.74715 1.99880 1.72806 1.88276 1.97472 1.99875 1.87100 1.82444 1.87148 1.21791 0.89393 1.05444 1.03862 1.21183 1.00388 0.89587 0.87060 0.68788 0.72532 0.84849 0.87297 0.89561 0.88152 0.87259 0.90562 0.72632 0.75616 0.84665 0.85783 0.77416 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 268. 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 -0.10 2.90 17.40 25.17 0.44 3.34 16 2 C 0.53 -20.35 8.13 71.23 0.58 -19.77 16 3 O -0.17 5.50 18.00 19.04 0.34 5.85 16 4 C 0.24 -11.20 6.50 71.23 0.46 -10.73 16 5 O -0.39 13.15 9.88 -130.00 -1.28 11.87 16 6 C 0.08 -2.15 5.94 71.98 0.43 -1.72 16 7 C -0.13 2.10 5.73 30.59 0.18 2.27 16 8 C 0.09 -0.43 6.22 86.38 0.54 0.10 16 9 N -1.09 -3.27 6.00 -187.50 -1.12 -4.39 16 10 S 2.75 46.65 5.74 -56.49 -0.32 46.32 16 11 O -0.97 -22.49 17.28 -128.00 -2.21 -24.70 16 12 O -0.96 -17.98 16.76 -128.00 -2.15 -20.12 16 13 C -0.71 -22.08 5.95 22.27 0.13 -21.95 16 14 C 0.04 1.54 9.52 22.27 0.21 1.75 16 15 C -0.18 -10.96 8.62 22.27 0.19 -10.77 16 16 C 0.48 38.60 4.82 22.27 0.11 38.71 16 17 F -0.36 -44.43 16.66 44.97 0.75 -43.68 16 18 F -0.58 -65.27 15.31 44.97 0.69 -64.58 16 19 F -0.58 -66.63 15.32 44.97 0.69 -65.94 16 20 F -0.59 -68.46 15.31 44.97 0.69 -67.77 16 21 F -0.57 -63.13 15.32 44.97 0.69 -62.44 16 22 C -0.19 -12.15 8.62 22.27 0.19 -11.96 16 23 C 0.04 1.47 9.52 22.27 0.21 1.68 16 24 H 0.30 -17.23 8.14 -2.39 -0.02 -17.25 16 25 H 0.26 -14.05 8.14 -2.39 -0.02 -14.07 16 26 H 0.13 -4.57 8.14 -2.39 -0.02 -4.59 16 27 H 0.11 -3.19 8.14 -2.39 -0.02 -3.21 16 28 H 0.09 -1.18 8.14 -2.39 -0.02 -1.20 16 29 H 0.10 -1.68 8.14 -2.38 -0.02 -1.70 16 30 H 0.11 -0.87 7.75 -2.39 -0.02 -0.89 16 31 H 0.08 -0.20 8.14 -2.38 -0.02 -0.22 16 32 H 0.43 -0.85 8.65 -96.74 -0.84 -1.68 16 33 H 0.23 4.69 7.62 -2.91 -0.02 4.67 16 34 H 0.14 9.16 7.40 -2.91 -0.02 9.14 16 35 H 0.12 9.12 7.40 -2.91 -0.02 9.10 16 36 H 0.21 6.05 7.62 -2.91 -0.02 6.03 16 Total: -1.00 -333.86 351.96 -0.65 -334.51 By element: Atomic # 1 Polarization: -14.79 SS G_CDS: -1.08 Total: -15.87 kcal Atomic # 6 Polarization: -35.62 SS G_CDS: 3.23 Total: -32.39 kcal Atomic # 7 Polarization: -3.27 SS G_CDS: -1.12 Total: -4.39 kcal Atomic # 8 Polarization: -18.90 SS G_CDS: -4.86 Total: -23.76 kcal Atomic # 9 Polarization: -307.92 SS G_CDS: 3.50 Total: -304.42 kcal Atomic # 16 Polarization: 46.65 SS G_CDS: -0.32 Total: 46.32 kcal Total: -333.86 -0.65 -334.51 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. REAL300017548552.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 494.067 kcal (2) G-P(sol) polarization free energy of solvation -333.856 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 160.211 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.655 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -334.511 kcal (6) G-S(sol) free energy of system = (1) + (5) 159.556 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.35 seconds