Wall clock time and date at job start Mon Jan 13 2020 22:58:10 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 * 109.46998 * 2 1 4 4 C 1.52997 * 109.47164 * 240.00295 * 2 1 3 5 5 C 1.50697 * 109.47173 * 174.99519 * 4 2 1 6 6 O 1.21927 * 119.99884 * 0.02562 * 5 4 2 7 7 O 1.21924 * 120.00364 * 179.97438 * 5 4 2 8 8 N 1.46496 * 109.46995 * 120.00259 * 2 1 3 9 9 S 1.65605 * 119.99928 * 264.99900 * 8 2 1 10 10 O 1.42100 * 106.39989 * 178.54255 * 9 8 2 11 11 O 1.42093 * 106.40417 * 311.46301 * 9 8 2 12 12 C 1.76199 * 107.21621 * 65.00239 * 9 8 2 13 13 C 1.38205 * 120.00162 * 270.27115 * 12 9 8 14 14 C 1.38254 * 120.00142 * 179.97438 * 13 12 9 15 15 C 1.38220 * 120.00150 * 359.97438 * 14 13 12 16 16 C 1.38251 * 119.99951 * 359.97249 * 15 14 13 17 Xx 1.80992 * 120.00292 * 179.97438 * 16 15 14 18 17 F 8.19636 * 56.70991 * 97.09106 * 2 1 3 19 18 F 1.60994 * 89.99999 * 314.99950 * 17 16 15 20 19 F 1.60997 * 90.00405 * 135.00227 * 17 16 15 21 20 F 1.60993 * 90.00147 * 45.00128 * 17 16 15 22 21 F 1.61001 * 90.00257 * 225.00015 * 17 16 15 23 22 C 1.38224 * 119.99763 * 359.81731 * 16 15 14 24 23 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 25 24 H 1.08993 * 109.46955 * 299.99880 * 1 2 3 26 25 H 1.09000 * 109.47050 * 59.99708 * 1 2 3 27 26 H 1.09002 * 109.47223 * 295.00080 * 4 2 1 28 27 H 1.09006 * 109.47396 * 55.00290 * 4 2 1 29 28 H 0.97000 * 120.00201 * 85.00286 * 8 2 1 30 29 H 1.07998 * 120.00190 * 359.97438 * 13 12 9 31 30 H 1.08005 * 120.00361 * 179.97438 * 14 13 12 32 31 H 1.08004 * 120.00037 * 179.97438 * 15 14 13 33 32 H 1.08003 * 119.99791 * 180.02562 * 23 16 15 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 1.8934 1.0277 0.0000 4 6 2.0401 -0.7212 -1.2492 5 6 3.5419 -0.6147 -1.3128 6 8 4.1483 -0.0178 -0.4395 7 8 4.1509 -1.1263 -2.2369 8 7 2.0184 -0.6906 1.1961 9 16 2.4122 0.1771 2.5505 10 8 2.8124 -0.7699 3.5314 11 8 3.2436 1.2442 2.1157 12 6 0.9275 0.9146 3.1474 13 6 0.5488 2.1659 2.6993 14 6 -0.6165 2.7444 3.1673 15 6 -1.4030 2.0710 4.0829 16 6 -1.0248 0.8188 4.5304 17 9 -2.9687 -0.8458 6.7989 18 9 -2.2060 1.2881 6.5925 19 9 -1.9027 -1.4137 4.8674 20 9 -3.3697 0.3274 4.8876 21 9 -0.7389 -0.4529 6.5722 22 6 0.1380 0.2387 4.0592 23 1 -0.3633 -1.0277 -0.0005 24 1 -0.3633 0.5138 0.8899 25 1 -0.3633 0.5139 -0.8900 26 1 1.7517 -1.7715 -1.2057 27 1 1.6055 -0.2616 -2.1370 28 1 2.1110 -1.6562 1.1948 29 1 1.1631 2.6920 1.9835 30 1 -0.9123 3.7224 2.8174 31 1 -2.3131 2.5231 4.4488 32 1 0.4332 -0.7398 4.4085 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300007972629.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 22:58:10 Heat of formation + Delta-G solvation = 197.579554 kcal Electronic energy + Delta-G solvation = -30467.459932 eV Core-core repulsion = 24951.356441 eV Total energy + Delta-G solvation = -5516.103490 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 336.051 amu Computer time = 15.31 seconds Orbital eigenvalues (eV) -43.90787 -41.59063 -40.61148 -40.10306 -40.04604 -40.00764 -39.97181 -39.40693 -38.77406 -38.37851 -37.26754 -32.87363 -32.71984 -31.87803 -29.98246 -24.50506 -24.05139 -23.55510 -22.65229 -21.27690 -19.54305 -19.41209 -19.17198 -18.92695 -18.47431 -17.62314 -17.26957 -16.71482 -15.94671 -15.41870 -15.21998 -14.88257 -14.58076 -14.28171 -14.19329 -13.82029 -13.68940 -13.61862 -13.52670 -13.47633 -13.33156 -12.94672 -12.62871 -12.23168 -12.08107 -12.03356 -11.30028 -11.14577 -10.97150 -10.93955 -10.67666 -10.65570 -10.42019 -10.27440 -10.02282 -9.96576 -9.66717 -9.59092 -9.23101 -8.61173 -8.50434 -5.79579 -2.77692 -1.16754 -0.90410 -0.59214 -0.38872 0.00087 0.67946 1.45543 2.07056 2.12517 2.38657 2.92290 3.25878 3.29772 3.46744 3.53087 3.62249 3.69633 3.79638 3.84159 3.93350 4.02052 4.18127 4.32353 4.53599 4.62557 4.64165 4.83324 4.94633 5.38893 5.42472 5.49730 5.53546 Molecular weight = 336.05amu Principal moments of inertia in cm(-1) A = 0.020603 B = 0.004016 C = 0.003977 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1358.688205 B = 6970.365741 C = 7039.200666 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.167 4.167 2 C 0.090 3.910 3 H 0.192 0.808 4 C 0.044 3.956 5 C 0.531 3.469 6 O -0.182 6.182 7 O -0.166 6.166 8 N -1.062 6.062 9 S 2.731 3.269 10 O -0.981 6.981 11 O -0.907 6.907 12 C -0.657 4.657 13 C -0.020 4.020 14 C -0.071 4.071 15 C -0.108 4.108 16 C 0.395 3.605 17 F -0.285 7.285 18 F -0.596 7.596 19 F -0.591 7.591 20 F -0.584 7.584 21 F -0.603 7.603 22 C -0.058 4.058 23 H 0.099 0.901 24 H 0.076 0.924 25 H 0.162 0.838 26 H 0.258 0.742 27 H 0.290 0.710 28 H 0.450 0.550 29 H 0.250 0.750 30 H 0.226 0.774 31 H 0.120 0.880 32 H 0.123 0.877 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 32.767 5.584 -58.667 67.429 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 -0.224 4.224 2 C -0.018 4.018 3 H 0.209 0.791 4 C 0.005 3.995 5 C 0.339 3.661 6 O -0.077 6.077 7 O -0.064 6.064 8 N -0.835 5.835 9 S 2.814 3.186 10 O -0.971 6.971 11 O -0.896 6.896 12 C -0.738 4.738 13 C -0.037 4.037 14 C -0.088 4.088 15 C -0.127 4.127 16 C 0.384 3.616 17 F -0.285 7.285 18 F -0.593 7.593 19 F -0.589 7.589 20 F -0.582 7.582 21 F -0.598 7.598 22 C -0.078 4.078 23 H 0.117 0.883 24 H 0.094 0.906 25 H 0.180 0.820 26 H 0.274 0.726 27 H 0.305 0.695 28 H 0.291 0.709 29 H 0.266 0.734 30 H 0.242 0.758 31 H 0.138 0.862 32 H 0.141 0.859 Dipole moment (debyes) X Y Z Total from point charges 34.157 5.894 -58.316 67.839 hybrid contribution -2.156 -1.652 2.965 4.021 sum 32.002 4.242 -55.351 64.077 Atomic orbital electron populations 1.23031 0.82861 1.08088 1.08379 1.23339 0.94924 1.02379 0.81166 0.79079 1.28574 0.47788 1.16262 1.06878 1.23439 0.83156 0.75755 0.83760 1.91636 1.10393 1.56545 1.49165 1.91561 1.08062 1.61411 1.45372 1.56446 1.76529 1.22986 1.27520 1.01428 0.71362 0.73328 0.72513 1.93677 1.80372 1.63203 1.59870 1.93655 1.60060 1.54780 1.81127 1.31535 1.22833 1.08965 1.10468 1.21983 0.94384 0.90026 0.97328 1.22021 0.92919 1.01488 0.92415 1.22229 1.02873 0.90620 0.96943 1.25173 0.79364 0.83658 0.73375 1.99917 1.98184 1.78756 1.51618 1.99893 1.96510 1.67453 1.95488 1.99893 1.98888 1.91267 1.68876 1.99874 1.89372 1.89898 1.79037 1.99884 1.84794 1.93803 1.81339 1.20967 0.90019 1.01929 0.94861 0.88250 0.90563 0.81979 0.72639 0.69482 0.70851 0.73379 0.75758 0.86243 0.85876 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 412. 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 2.77 9.52 71.98 0.69 3.46 16 2 C 0.09 -2.07 2.47 44.99 0.11 -1.96 16 3 H 0.19 -5.47 7.31 -2.39 -0.02 -5.49 16 4 C 0.04 -1.71 5.38 29.85 0.16 -1.55 16 5 C 0.53 -15.20 7.92 71.24 0.56 -14.63 16 6 O -0.18 3.27 16.01 19.16 0.31 3.58 16 7 O -0.17 4.08 18.00 19.04 0.34 4.43 16 8 N -1.06 8.18 4.61 -169.39 -0.78 7.40 16 9 S 2.73 35.26 5.72 -56.49 -0.32 34.94 16 10 O -0.98 -28.55 17.28 -128.00 -2.21 -30.76 16 11 O -0.91 -6.69 16.39 -127.83 -2.09 -8.78 16 12 C -0.66 -18.33 5.07 22.27 0.11 -18.22 16 13 C -0.02 -0.32 8.56 22.27 0.19 -0.13 16 14 C -0.07 -1.92 10.05 22.27 0.22 -1.70 16 15 C -0.11 -6.11 8.62 22.27 0.19 -5.92 16 16 C 0.39 29.40 4.82 22.27 0.11 29.51 16 17 F -0.28 -34.33 16.66 44.97 0.75 -33.58 16 18 F -0.60 -66.98 15.31 44.97 0.69 -66.29 16 19 F -0.59 -63.59 15.31 44.97 0.69 -62.90 16 20 F -0.58 -63.55 15.32 44.97 0.69 -62.86 16 21 F -0.60 -68.01 15.31 44.97 0.69 -67.32 16 22 C -0.06 -3.28 8.10 22.27 0.18 -3.10 16 23 H 0.10 -1.51 8.14 -2.39 -0.02 -1.53 16 24 H 0.08 -0.21 6.15 -2.39 -0.01 -0.22 16 25 H 0.16 -4.45 8.14 -2.39 -0.02 -4.47 16 26 H 0.26 -11.72 8.14 -2.39 -0.02 -11.74 16 27 H 0.29 -15.01 8.14 -2.38 -0.02 -15.03 16 28 H 0.45 -5.82 8.84 -96.74 -0.85 -6.68 16 29 H 0.25 -0.83 7.62 -2.91 -0.02 -0.85 16 30 H 0.23 2.79 8.06 -2.91 -0.02 2.76 16 31 H 0.12 7.86 7.40 -2.91 -0.02 7.84 16 32 H 0.12 8.14 6.96 -2.91 -0.02 8.12 16 Total: -1.00 -323.91 311.31 0.22 -323.70 By element: Atomic # 1 Polarization: -26.24 SS G_CDS: -1.05 Total: -27.29 kcal Atomic # 6 Polarization: -16.77 SS G_CDS: 2.53 Total: -14.24 kcal Atomic # 7 Polarization: 8.18 SS G_CDS: -0.78 Total: 7.40 kcal Atomic # 8 Polarization: -27.89 SS G_CDS: -3.66 Total: -31.54 kcal Atomic # 9 Polarization: -296.46 SS G_CDS: 3.50 Total: -292.96 kcal Atomic # 16 Polarization: 35.26 SS G_CDS: -0.32 Total: 34.94 kcal Total: -323.91 0.22 -323.70 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. REAL300007972629.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 521.276 kcal (2) G-P(sol) polarization free energy of solvation -323.914 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 197.362 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) -323.696 kcal (6) G-S(sol) free energy of system = (1) + (5) 197.580 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.31 seconds