Wall clock time and date at job start Mon Jan 13 2020 22:22:12 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 N 1.46500 * 109.47249 * 2 1 4 4 C 1.46497 * 120.00129 * 84.99708 * 3 2 1 5 5 C 1.50695 * 109.46902 * 85.00261 * 4 3 2 6 6 O 1.21918 * 120.00355 * 359.97438 * 5 4 3 7 7 O 1.21924 * 119.99809 * 179.97438 * 5 4 3 8 8 S 1.65602 * 119.99544 * 264.99858 * 3 2 1 9 9 O 1.42107 * 106.39790 * 203.53987 * 8 3 2 10 10 O 1.42100 * 106.40547 * 336.46086 * 8 3 2 11 11 C 1.76204 * 107.21988 * 90.00066 * 8 3 2 12 12 C 1.38233 * 119.99933 * 270.27548 * 11 8 3 13 13 C 1.38238 * 119.99901 * 180.02562 * 12 11 8 14 14 C 1.38228 * 120.00193 * 359.96822 * 13 12 11 15 Xx 1.80998 * 120.00357 * 179.97438 * 14 13 12 16 15 F 9.03909 * 51.01154 * 324.09104 * 2 1 3 17 16 F 1.60997 * 90.00254 * 135.00152 * 15 14 13 18 17 F 1.61005 * 89.99668 * 315.00363 * 15 14 13 19 18 F 1.60996 * 89.99998 * 225.00326 * 15 14 13 20 19 F 1.61007 * 89.99743 * 45.00266 * 15 14 13 21 20 C 1.38235 * 119.99809 * 359.96050 * 14 13 12 22 21 C 1.38238 * 120.00490 * 359.86154 * 21 14 13 23 22 H 1.09001 * 109.47002 * 60.00085 * 1 2 3 24 23 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 25 24 H 1.09000 * 109.47050 * 300.00351 * 1 2 3 26 25 H 1.09001 * 109.46998 * 119.99358 * 2 1 3 27 26 H 1.09000 * 109.47050 * 239.99649 * 2 1 3 28 27 H 1.09008 * 109.46973 * 204.99914 * 4 3 2 29 28 H 1.08999 * 109.47422 * 325.00034 * 4 3 2 30 29 H 1.07999 * 119.99623 * 359.97070 * 12 11 8 31 30 H 1.08004 * 119.99560 * 179.97438 * 13 12 11 32 31 H 1.08003 * 119.99935 * 180.02562 * 21 14 13 33 32 H 1.07994 * 120.00717 * 180.02562 * 22 21 14 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 7 2.0184 1.3812 0.0000 4 6 2.1583 2.1087 1.2639 5 6 3.4948 1.7888 1.8822 6 8 4.2594 1.0237 1.3197 7 8 3.8115 2.2952 2.9452 8 16 2.4123 2.1201 -1.4288 9 8 3.3286 3.1569 -1.1050 10 8 2.7096 1.0798 -2.3500 11 6 0.9556 2.9117 -2.0255 12 6 0.0849 2.2255 -2.8512 13 6 -1.0576 2.8468 -3.3198 14 6 -1.3298 4.1540 -2.9622 15 9 -4.1570 5.6906 -4.1206 16 9 -3.1157 5.5466 -2.1024 17 9 -2.5350 4.3887 -5.0504 18 9 -1.9663 6.2841 -3.9242 19 9 -3.6844 3.6511 -3.2284 20 6 -0.4598 4.8397 -2.1353 21 6 0.6809 4.2173 -1.6637 22 1 -0.3633 0.5138 -0.8900 23 1 -0.3633 -1.0276 0.0005 24 1 -0.3633 0.5139 0.8900 25 1 1.8934 -0.5137 0.8901 26 1 1.8934 -0.5139 -0.8900 27 1 2.0923 3.1803 1.0755 28 1 1.3618 1.8098 1.9453 29 1 0.2977 1.2043 -3.1309 30 1 -1.7377 2.3107 -3.9653 31 1 -0.6726 5.8609 -1.8556 32 1 1.3604 4.7529 -1.0174 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300007725753.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 22:22:12 Heat of formation + Delta-G solvation = 196.046133 kcal Electronic energy + Delta-G solvation = -30304.708888 eV Core-core repulsion = 24788.538903 eV Total energy + Delta-G solvation = -5516.169985 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 336.051 amu Computer time = 4.97 seconds Orbital eigenvalues (eV) -43.31865 -41.66689 -40.76196 -40.20768 -40.14061 -40.09917 -39.97068 -39.62931 -39.39055 -38.37197 -37.87400 -33.09351 -32.61967 -32.40707 -29.64117 -24.88817 -24.22207 -24.05733 -23.23852 -21.22305 -20.19449 -19.60642 -19.16389 -18.83827 -18.51081 -17.79068 -17.03497 -16.42683 -16.24506 -15.86092 -15.53323 -15.04137 -14.90524 -14.83004 -14.59768 -14.24393 -13.96431 -13.87526 -13.57749 -13.23291 -13.08735 -12.98951 -12.74308 -12.23495 -12.15960 -12.10467 -12.07548 -11.42572 -11.05779 -11.02254 -10.71304 -10.62644 -10.51655 -10.33755 -10.11569 -9.99805 -9.83963 -9.65694 -9.28801 -8.68156 -8.56764 -5.40351 -2.83244 -2.18216 -1.06889 -0.75583 -0.22216 0.08956 0.40226 0.79122 1.50853 1.82310 2.04690 2.23544 2.84707 3.17221 3.26445 3.30802 3.41782 3.52994 3.63982 3.77548 3.91958 4.24202 4.27970 4.31374 4.39684 4.55794 4.56837 4.81711 4.86936 4.90626 5.24115 5.43157 5.45442 Molecular weight = 336.05amu Principal moments of inertia in cm(-1) A = 0.020499 B = 0.003840 C = 0.003772 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1365.586273 B = 7289.961080 C = 7420.657328 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.186 4.186 2 C 0.034 3.966 3 N -0.722 5.722 4 C 0.160 3.840 5 C 0.551 3.449 6 O -0.309 6.309 7 O -0.290 6.290 8 S 2.680 3.320 9 O -0.885 6.885 10 O -0.882 6.882 11 C -0.709 4.709 12 C 0.047 3.953 13 C -0.181 4.181 14 C 0.476 3.524 15 F -0.276 7.276 16 F -0.567 7.567 17 F -0.610 7.610 18 F -0.591 7.591 19 F -0.589 7.589 20 C -0.179 4.179 21 C 0.051 3.949 22 H 0.055 0.945 23 H 0.121 0.879 24 H 0.114 0.886 25 H 0.202 0.798 26 H 0.154 0.846 27 H 0.271 0.729 28 H 0.333 0.667 29 H 0.223 0.777 30 H 0.128 0.872 31 H 0.134 0.866 32 H 0.243 0.757 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 40.270 -30.570 35.425 61.735 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 -0.244 4.244 2 C -0.086 4.086 3 N -0.560 5.560 4 C 0.005 3.995 5 C 0.355 3.645 6 O -0.196 6.196 7 O -0.175 6.175 8 S 2.768 3.232 9 O -0.875 6.875 10 O -0.872 6.872 11 C -0.793 4.793 12 C 0.028 3.972 13 C -0.201 4.201 14 C 0.465 3.535 15 F -0.276 7.276 16 F -0.565 7.565 17 F -0.608 7.608 18 F -0.588 7.588 19 F -0.584 7.584 20 C -0.198 4.198 21 C 0.033 3.967 22 H 0.074 0.926 23 H 0.139 0.861 24 H 0.133 0.867 25 H 0.219 0.781 26 H 0.171 0.829 27 H 0.286 0.714 28 H 0.346 0.654 29 H 0.240 0.760 30 H 0.146 0.854 31 H 0.152 0.848 32 H 0.259 0.741 Dipole moment (debyes) X Y Z Total from point charges 41.762 -30.769 35.314 62.752 hybrid contribution -2.953 1.619 -1.721 3.782 sum 38.808 -29.150 33.593 59.028 Atomic orbital electron populations 1.22826 0.87644 1.08007 1.05922 1.24180 0.96660 0.73936 1.13821 1.61755 1.41169 1.27462 1.25622 1.29053 0.75628 1.06291 0.88563 1.22234 0.79453 0.79076 0.83693 1.91455 1.18186 1.47606 1.62357 1.91495 1.43425 1.60268 1.22275 1.03736 0.72128 0.74034 0.73277 1.93794 1.55986 1.55790 1.81908 1.93763 1.80273 1.55985 1.57195 1.30693 1.23811 1.06683 1.18120 1.21273 0.85122 1.01300 0.89473 1.21859 1.01291 0.92259 1.04650 1.25856 0.58355 0.84521 0.84734 1.99918 1.31593 1.99820 1.96226 1.99888 1.91837 1.89150 1.75618 1.99901 1.78625 1.99904 1.82339 1.99877 1.73131 1.87210 1.98598 1.99884 1.76070 1.83003 1.99427 1.21856 0.94538 1.04014 0.99425 1.21427 0.89484 0.91487 0.94314 0.92613 0.86074 0.86730 0.78096 0.82858 0.71362 0.65360 0.76035 0.85447 0.84833 0.74100 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 108. 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 -0.19 3.20 10.24 71.98 0.74 3.94 16 2 C 0.03 -0.81 6.39 86.38 0.55 -0.26 16 3 N -0.72 14.98 2.27 -519.84 -1.18 13.79 16 4 C 0.16 -4.90 5.91 85.63 0.51 -4.39 16 5 C 0.55 -11.50 8.12 71.23 0.58 -10.93 16 6 O -0.31 4.31 17.32 19.06 0.33 4.64 16 7 O -0.29 4.14 18.00 19.04 0.34 4.49 16 8 S 2.68 -14.24 5.65 -56.49 -0.32 -14.56 16 9 O -0.89 3.25 16.25 -128.00 -2.08 1.17 16 10 O -0.88 -0.04 15.84 -128.00 -2.03 -2.07 16 11 C -0.71 -8.08 5.97 22.27 0.13 -7.95 16 12 C 0.05 1.05 8.40 22.27 0.19 1.23 16 13 C -0.18 -9.27 8.62 22.27 0.19 -9.08 16 14 C 0.48 32.68 4.82 22.27 0.11 32.78 16 15 F -0.28 -32.10 16.66 44.97 0.75 -31.36 16 16 F -0.57 -58.53 15.31 44.97 0.69 -57.84 16 17 F -0.61 -65.97 15.32 44.97 0.69 -65.28 16 18 F -0.59 -63.14 15.32 44.97 0.69 -62.45 16 19 F -0.59 -61.58 15.31 44.97 0.69 -60.89 16 20 C -0.18 -8.77 8.62 22.27 0.19 -8.58 16 21 C 0.05 0.97 9.52 22.27 0.21 1.18 16 22 H 0.05 -0.46 6.98 -2.39 -0.02 -0.47 16 23 H 0.12 -2.06 8.14 -2.39 -0.02 -2.08 16 24 H 0.11 -2.57 8.14 -2.39 -0.02 -2.58 16 25 H 0.20 -6.79 8.11 -2.39 -0.02 -6.81 16 26 H 0.15 -3.35 6.91 -2.39 -0.02 -3.37 16 27 H 0.27 -9.79 7.61 -2.38 -0.02 -9.81 16 28 H 0.33 -14.88 8.11 -2.39 -0.02 -14.90 16 29 H 0.22 1.92 7.62 -2.91 -0.02 1.90 16 30 H 0.13 7.74 7.40 -2.91 -0.02 7.72 16 31 H 0.13 7.66 7.40 -2.91 -0.02 7.63 16 32 H 0.24 0.30 7.61 -2.91 -0.02 0.28 16 Total: -1.00 -296.64 313.89 1.75 -294.90 By element: Atomic # 1 Polarization: -22.28 SS G_CDS: -0.22 Total: -22.49 kcal Atomic # 6 Polarization: -5.45 SS G_CDS: 3.40 Total: -2.05 kcal Atomic # 7 Polarization: 14.98 SS G_CDS: -1.18 Total: 13.79 kcal Atomic # 8 Polarization: 11.66 SS G_CDS: -3.44 Total: 8.23 kcal Atomic # 9 Polarization: -281.32 SS G_CDS: 3.50 Total: -277.82 kcal Atomic # 16 Polarization: -14.24 SS G_CDS: -0.32 Total: -14.56 kcal Total: -296.64 1.75 -294.90 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. REAL300007725753.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 490.942 kcal (2) G-P(sol) polarization free energy of solvation -296.643 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 194.299 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.747 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -294.896 kcal (6) G-S(sol) free energy of system = (1) + (5) 196.046 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.97 seconds