Wall clock time and date at job start Thu Jan 16 2020 21:39:58 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 1.53000 * 1 3 3 C 1.50696 * 112.85143 * 2 1 4 4 O 1.21919 * 119.99965 * 50.33675 * 3 2 1 5 5 O 1.21924 * 119.99890 * 230.32904 * 3 2 1 6 6 C 1.53785 * 113.60953 * 131.31020 * 2 1 3 7 7 C 1.53781 * 87.08132 * 89.11609 * 6 2 1 8 8 N 1.46499 * 113.61256 * 270.87834 * 7 6 2 9 9 S 1.65604 * 120.00202 * 265.72793 * 8 7 6 10 10 O 1.42105 * 106.40267 * 178.53970 * 9 8 7 11 11 O 1.42097 * 106.40013 * 311.45596 * 9 8 7 12 12 C 1.76195 * 107.21924 * 64.99930 * 9 8 7 13 13 C 1.38238 * 119.99732 * 270.27541 * 12 9 8 14 14 C 1.38241 * 119.99972 * 180.02562 * 13 12 9 15 15 C 1.38239 * 119.99691 * 359.97438 * 14 13 12 16 Xx 1.81001 * 119.99657 * 179.97438 * 15 14 13 17 16 F 8.85982 * 89.52672 * 105.27725 * 2 1 3 18 17 F 1.60997 * 89.99991 * 135.00008 * 16 15 14 19 18 F 1.61003 * 90.00180 * 314.99761 * 16 15 14 20 19 F 1.61000 * 89.99859 * 224.99834 * 16 15 14 21 20 F 1.61000 * 90.00141 * 44.99834 * 16 15 14 22 21 C 1.38230 * 120.00294 * 359.95334 * 15 14 13 23 22 C 1.38232 * 120.00410 * 89.99873 * 12 9 8 24 23 C 1.53771 * 87.08401 * 25.43123 * 7 6 2 25 24 H 1.08996 * 109.47780 * 198.15009 * 1 2 3 26 25 H 1.09002 * 109.47258 * 318.15480 * 1 2 3 27 26 H 1.09008 * 109.46937 * 78.15101 * 1 2 3 28 27 H 1.09000 * 113.60596 * 203.66436 * 6 2 1 29 28 H 1.08993 * 113.61399 * 334.56196 * 6 2 1 30 29 H 1.08997 * 113.61439 * 140.06754 * 7 6 2 31 30 H 0.97005 * 120.00186 * 85.71895 * 8 7 6 32 31 H 1.08002 * 120.00314 * 359.97432 * 13 12 9 33 32 H 1.08001 * 120.00082 * 179.97438 * 14 13 12 34 33 H 1.07994 * 120.00185 * 180.02562 * 22 15 14 35 34 H 1.08006 * 119.99897 * 0.20940 * 23 12 9 36 35 H 1.09004 * 113.61258 * 220.02273 * 24 7 6 37 36 H 1.08997 * 113.62033 * 89.11601 * 24 7 6 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 2.1152 1.3887 0.0000 4 8 1.7309 2.2121 0.8128 5 8 2.9731 1.6887 -0.8128 6 6 2.1459 -0.9302 1.0585 7 6 2.0928 -2.0426 -0.0020 8 7 0.8347 -2.7931 -0.0028 9 16 0.7105 -4.2021 0.8585 10 8 -0.6227 -4.6623 0.6850 11 8 1.8511 -4.9799 0.5220 12 6 0.8759 -3.7878 2.5630 13 6 2.1264 -3.7719 3.1522 14 6 2.2562 -3.4474 4.4897 15 6 1.1355 -3.1383 5.2378 16 9 1.4568 -2.3344 8.5464 17 9 0.2959 -1.4763 6.7873 18 9 2.3150 -3.9519 7.1911 19 9 0.0604 -3.6720 7.3419 20 9 2.5505 -1.7562 6.6364 21 6 -0.1147 -3.1527 4.6483 22 6 -0.2440 -3.4731 3.3098 23 6 2.1460 -0.9282 -1.0602 24 1 -0.3634 -0.9765 0.3201 25 1 -0.3634 0.7656 0.6856 26 1 -0.3633 0.2110 -1.0058 27 1 3.1590 -0.6512 1.3483 28 1 1.4944 -1.1105 1.9134 29 1 2.9709 -2.6885 -0.0016 30 1 0.0743 -2.4647 -0.5076 31 1 3.0018 -4.0138 2.5679 32 1 3.2330 -3.4354 4.9501 33 1 -0.9900 -2.9108 5.2326 34 1 -1.2208 -3.4845 2.8492 35 1 1.4944 -1.1069 -1.9156 36 1 3.1590 -0.6486 -1.3496 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300017769098.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 21:39:58 Heat of formation + Delta-G solvation = 220.734066 kcal Electronic energy + Delta-G solvation = -34134.265868 eV Core-core repulsion = 28335.402673 eV Total energy + Delta-G solvation = -5798.863195 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 8.46 seconds Orbital eigenvalues (eV) -44.06389 -41.61423 -41.42788 -40.63481 -40.19499 -40.11141 -40.04870 -39.93731 -38.69032 -38.55988 -37.16595 -35.02934 -32.52967 -32.18783 -31.30750 -27.81367 -26.69995 -24.07555 -23.91852 -23.25821 -21.16024 -21.03295 -19.61435 -18.91858 -18.85268 -18.73711 -18.52503 -17.73034 -16.79530 -16.24585 -15.96764 -15.79259 -15.53815 -15.34220 -15.07155 -14.86928 -14.48695 -14.39586 -13.95888 -13.78889 -13.43630 -13.37057 -13.31182 -13.20786 -13.01622 -12.79897 -12.65462 -12.61854 -12.48331 -12.11788 -12.05876 -11.36709 -11.17773 -11.02571 -10.98976 -10.67090 -10.55147 -10.49264 -10.29492 -10.11646 -9.95767 -9.80386 -9.62932 -9.27443 -8.66215 -8.53710 -5.64249 -2.81359 -1.17009 -0.92754 -0.54131 -0.17375 -0.13900 0.75899 1.46471 1.64605 1.90680 2.09693 2.41814 2.45122 2.46735 2.93889 3.08666 3.35604 3.43111 3.60705 3.71217 3.84749 3.97088 4.01789 4.11225 4.13163 4.24152 4.34815 4.40649 4.42881 4.55662 4.62389 4.64243 4.66923 4.69221 4.78726 5.36669 5.50581 5.57500 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.010331 B = 0.004188 C = 0.003365 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2709.686207 B = 6684.514984 C = 8318.454302 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.200 4.200 2 C 0.042 3.958 3 C 0.565 3.435 4 O -0.273 6.273 5 O -0.246 6.246 6 C -0.173 4.173 7 C 0.148 3.852 8 N -1.048 6.048 9 S 2.754 3.246 10 O -0.944 6.944 11 O -0.931 6.931 12 C -0.717 4.717 13 C 0.042 3.958 14 C -0.179 4.179 15 C 0.472 3.528 16 F -0.286 7.286 17 F -0.588 7.588 18 F -0.597 7.597 19 F -0.613 7.613 20 F -0.565 7.565 21 C -0.187 4.187 22 C 0.042 3.958 23 C -0.088 4.088 24 H 0.180 0.820 25 H 0.119 0.881 26 H 0.163 0.837 27 H 0.188 0.812 28 H 0.124 0.876 29 H 0.261 0.739 30 H 0.452 0.548 31 H 0.233 0.767 32 H 0.128 0.872 33 H 0.121 0.879 34 H 0.218 0.782 35 H 0.193 0.807 36 H 0.189 0.811 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.072 10.398 -65.627 66.455 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 -0.253 4.253 2 C 0.037 3.963 3 C 0.369 3.631 4 O -0.169 6.169 5 O -0.141 6.141 6 C -0.212 4.212 7 C 0.039 3.961 8 N -0.818 5.818 9 S 2.835 3.165 10 O -0.933 6.933 11 O -0.921 6.921 12 C -0.796 4.796 13 C 0.024 3.976 14 C -0.198 4.198 15 C 0.462 3.538 16 F -0.286 7.286 17 F -0.584 7.584 18 F -0.595 7.595 19 F -0.611 7.611 20 F -0.563 7.563 21 C -0.206 4.206 22 C 0.023 3.977 23 C -0.126 4.126 24 H 0.195 0.805 25 H 0.137 0.863 26 H 0.181 0.819 27 H 0.206 0.794 28 H 0.143 0.857 29 H 0.275 0.725 30 H 0.298 0.702 31 H 0.249 0.751 32 H 0.146 0.854 33 H 0.139 0.861 34 H 0.234 0.766 35 H 0.210 0.790 36 H 0.207 0.793 Dipole moment (debyes) X Y Z Total from point charges 1.268 10.142 -65.795 66.584 hybrid contribution -0.378 1.521 4.352 4.626 sum 0.890 11.662 -61.442 62.546 Atomic orbital electron populations 1.23726 0.83324 1.06571 1.11636 1.30274 1.04092 0.54284 1.07685 1.22173 0.79396 0.79541 0.81970 1.91521 1.63292 1.11549 1.50578 1.91389 1.33638 1.39731 1.49365 1.26655 1.10424 0.83077 1.01024 1.23525 0.90062 0.87574 0.94961 1.56222 1.21750 1.41713 1.62087 1.01025 0.73246 0.72206 0.69998 1.93672 1.37752 1.77338 1.84565 1.93664 1.52356 1.64883 1.81184 1.31759 0.97931 1.20983 1.28961 1.21412 0.99573 0.89095 0.87502 1.21838 0.98761 1.04373 0.94844 1.25758 0.95637 0.87725 0.44698 1.99919 1.96868 1.79023 1.52762 1.99882 1.85762 1.75403 1.97314 1.99878 1.88257 1.83414 1.87915 1.99900 1.95819 1.71243 1.94143 1.99887 1.68762 1.97774 1.89868 1.21892 0.96212 1.05467 0.96991 1.21270 1.01502 0.88745 0.86150 1.25485 1.10564 0.80135 0.96405 0.80498 0.86290 0.81873 0.79439 0.85737 0.72456 0.70185 0.75058 0.85372 0.86067 0.76565 0.78978 0.79323 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 204. 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 -0.20 4.77 8.68 71.98 0.62 5.40 16 2 C 0.04 -0.95 1.30 -52.40 -0.07 -1.02 16 3 C 0.57 -7.89 7.15 71.23 0.51 -7.38 16 4 O -0.27 0.88 17.52 19.06 0.33 1.22 16 5 O -0.25 3.13 16.81 19.04 0.32 3.45 16 6 C -0.17 2.93 6.98 31.12 0.22 3.15 16 7 C 0.15 -3.57 4.47 45.51 0.20 -3.36 16 8 N -1.05 19.67 4.80 -167.21 -0.80 18.87 16 9 S 2.75 -1.90 5.74 -56.49 -0.32 -2.22 16 10 O -0.94 -5.80 17.28 -128.00 -2.21 -8.02 16 11 O -0.93 -2.73 16.81 -128.00 -2.15 -4.88 16 12 C -0.72 -11.33 5.61 22.27 0.12 -11.20 16 13 C 0.04 0.98 9.52 22.27 0.21 1.19 16 14 C -0.18 -9.28 8.62 22.27 0.19 -9.09 16 15 C 0.47 33.62 4.82 22.27 0.11 33.72 16 16 F -0.29 -33.90 16.66 44.97 0.75 -33.15 16 17 F -0.59 -62.47 15.31 44.97 0.69 -61.79 16 18 F -0.60 -65.38 15.32 44.97 0.69 -64.70 16 19 F -0.61 -68.05 15.32 44.97 0.69 -67.36 16 20 F -0.57 -58.98 15.31 44.97 0.69 -58.29 16 21 C -0.19 -10.15 8.62 22.27 0.19 -9.96 16 22 C 0.04 1.09 9.52 22.27 0.21 1.31 16 23 C -0.09 2.79 6.71 31.12 0.21 3.00 16 24 H 0.18 -4.63 5.36 -2.39 -0.01 -4.64 16 25 H 0.12 -2.14 7.72 -2.39 -0.02 -2.15 16 26 H 0.16 -5.16 8.14 -2.38 -0.02 -5.18 16 27 H 0.19 -3.64 8.10 -2.39 -0.02 -3.66 16 28 H 0.12 -1.13 7.76 -2.39 -0.02 -1.15 16 29 H 0.26 -7.60 7.83 -2.39 -0.02 -7.62 16 30 H 0.45 -12.24 6.90 -96.74 -0.67 -12.90 16 31 H 0.23 1.67 7.62 -2.91 -0.02 1.64 16 32 H 0.13 7.71 7.40 -2.91 -0.02 7.69 16 33 H 0.12 7.79 7.40 -2.91 -0.02 7.76 16 34 H 0.22 2.90 7.62 -2.91 -0.02 2.88 16 35 H 0.19 -7.48 8.10 -2.38 -0.02 -7.50 16 36 H 0.19 -6.59 7.45 -2.39 -0.02 -6.60 16 Total: -1.00 -303.03 336.27 0.50 -302.53 By element: Atomic # 1 Polarization: -30.54 SS G_CDS: -0.90 Total: -31.44 kcal Atomic # 6 Polarization: 3.03 SS G_CDS: 2.74 Total: 5.76 kcal Atomic # 7 Polarization: 19.67 SS G_CDS: -0.80 Total: 18.87 kcal Atomic # 8 Polarization: -4.52 SS G_CDS: -3.71 Total: -8.22 kcal Atomic # 9 Polarization: -288.78 SS G_CDS: 3.50 Total: -285.28 kcal Atomic # 16 Polarization: -1.90 SS G_CDS: -0.32 Total: -2.22 kcal Total: -303.03 0.50 -302.53 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. REAL300017769098.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 523.265 kcal (2) G-P(sol) polarization free energy of solvation -303.035 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 220.230 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.504 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -302.531 kcal (6) G-S(sol) free energy of system = (1) + (5) 220.734 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.46 seconds