Wall clock time and date at job start Mon Jan 13 2020 20:43:21 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.53004 * 1 3 3 C 1.53003 * 109.47083 * 2 1 4 4 C 1.52999 * 109.47072 * 60.00141 * 3 2 1 5 5 N 1.46500 * 109.46811 * 180.02562 * 3 2 1 6 6 S 1.65595 * 120.00109 * 279.56436 * 5 3 2 7 7 O 1.42102 * 106.40438 * 174.81668 * 6 5 3 8 8 O 1.42097 * 106.40163 * 307.73695 * 6 5 3 9 9 C 1.76200 * 107.21758 * 61.27530 * 6 5 3 10 10 C 1.38214 * 119.99920 * 263.05206 * 9 6 5 11 11 C 1.38261 * 119.99646 * 180.02562 * 10 9 6 12 12 C 1.38215 * 120.00027 * 359.97438 * 11 10 9 13 13 C 1.38247 * 120.00199 * 359.97438 * 12 11 10 14 Xx 1.81002 * 120.00006 * 179.97438 * 13 12 11 15 14 F 7.03177 * 127.19824 * 171.92726 * 2 1 3 16 15 F 1.60995 * 90.00150 * 314.99844 * 14 13 12 17 16 F 1.61008 * 89.99871 * 135.00259 * 14 13 12 18 17 F 1.60995 * 89.99879 * 45.00343 * 14 13 12 19 18 F 1.60999 * 89.99923 * 224.99900 * 14 13 12 20 19 C 1.38220 * 120.00105 * 359.81165 * 13 12 11 21 20 C 1.50700 * 109.47169 * 299.99804 * 3 2 1 22 21 O 1.21925 * 119.99738 * 67.58063 * 21 3 2 23 22 O 1.21927 * 120.00219 * 247.57620 * 21 3 2 24 23 H 1.08999 * 109.47243 * 179.97438 * 1 2 3 25 24 H 1.08998 * 109.46686 * 300.00275 * 1 2 3 26 25 H 1.09005 * 109.46975 * 59.99578 * 1 2 3 27 26 H 1.08993 * 109.47188 * 120.00167 * 2 1 3 28 27 H 1.09006 * 109.47064 * 240.00492 * 2 1 3 29 28 H 1.09001 * 109.47018 * 51.92861 * 4 3 2 30 29 H 1.08999 * 109.47067 * 171.92646 * 4 3 2 31 30 H 1.08999 * 109.46951 * 291.92682 * 4 3 2 32 31 H 0.97002 * 119.99977 * 99.56744 * 5 3 2 33 32 H 1.07992 * 120.00253 * 359.97438 * 10 9 6 34 33 H 1.07998 * 119.99474 * 179.97438 * 11 10 9 35 34 H 1.07999 * 119.99376 * 179.97438 * 12 11 10 36 35 H 1.07998 * 119.99804 * 179.97438 * 20 13 12 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 2.0400 1.4425 0.0000 4 6 1.5301 2.1638 1.2493 5 7 3.5050 1.4425 -0.0006 6 16 4.3336 1.2039 1.4131 7 8 5.7098 1.1375 1.0654 8 8 3.8122 2.1398 2.3466 9 6 3.8941 -0.3938 2.0121 10 6 2.9067 -0.5251 2.9702 11 6 2.5622 -1.7788 3.4406 12 6 3.2049 -2.9007 2.9522 13 6 4.1918 -2.7695 1.9930 14 9 5.7813 -5.5456 0.7866 15 9 5.1857 -4.8041 2.8538 16 9 4.8822 -3.6733 -0.1459 17 9 3.6168 -4.9900 1.2141 18 9 6.4509 -3.4874 1.4938 19 6 4.5331 -1.5165 1.5196 20 6 1.5377 2.1529 -1.2305 21 8 0.3477 2.3865 -1.3564 22 8 2.3214 2.4942 -2.1000 23 1 -0.3634 -1.0276 -0.0005 24 1 -0.3633 0.5139 0.8900 25 1 -0.3633 0.5139 -0.8900 26 1 1.8934 -0.5138 0.8899 27 1 1.8934 -0.5138 -0.8901 28 1 1.7708 1.5734 2.1333 29 1 2.0064 3.1413 1.3244 30 1 0.4497 2.2904 1.1800 31 1 3.9897 1.5822 -0.8292 32 1 2.4048 0.3516 3.3521 33 1 1.7909 -1.8813 4.1896 34 1 2.9360 -3.8799 3.3199 35 1 5.3044 -1.4140 0.7706 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300007606094.mol2 36 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 20:43:21 Heat of formation + Delta-G solvation = 210.281145 kcal Electronic energy + Delta-G solvation = -33571.202398 eV Core-core repulsion = 27900.112071 eV Total energy + Delta-G solvation = -5671.090327 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 11.80 seconds Orbital eigenvalues (eV) -43.42203 -43.37620 -42.80801 -42.62471 -42.37497 -40.46043 -38.66487 -37.30738 -35.94427 -35.15780 -32.95967 -32.53458 -31.91575 -31.26452 -28.21921 -24.37452 -24.21718 -23.42486 -21.58654 -19.40820 -18.51595 -18.02332 -17.21215 -16.74762 -16.67379 -15.73156 -15.19046 -14.82324 -14.65231 -14.50782 -14.32351 -14.18485 -14.07263 -13.83851 -13.36857 -13.33427 -13.25854 -13.15530 -13.07675 -12.89715 -12.62605 -12.49751 -12.42884 -12.28655 -12.24521 -12.21000 -12.07370 -12.06158 -12.02968 -11.64245 -11.59156 -11.33525 -11.18924 -11.07095 -10.98963 -10.70359 -10.57365 -10.36786 -10.12536 -9.93683 -9.17425 -7.87513 -7.72996 -7.24111 -4.07471 -3.72878 -2.44353 -0.42595 -0.06030 0.26667 2.19095 2.96373 3.33067 3.52641 3.60195 3.92218 3.97970 4.04534 4.57126 4.64776 4.86208 4.97077 5.05026 5.09626 5.18762 5.36866 5.56030 5.65068 5.81571 5.94840 6.10074 6.26499 6.38303 6.49662 6.58184 6.72621 6.95911 7.12283 7.47371 10.26325 10.63984 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.014520 B = 0.004614 C = 0.004407 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1927.905895 B = 6067.652652 C = 6352.109612 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.153 4.153 2 C -0.123 4.123 3 C 0.096 3.904 4 C -0.154 4.154 5 N -1.071 6.071 6 S 2.686 3.314 7 O -0.952 6.952 8 O -0.936 6.936 9 C -0.626 4.626 10 C -0.006 4.006 11 C -0.085 4.085 12 C -0.061 4.061 13 C 0.340 3.660 14 F -0.011 7.011 15 F -0.252 7.252 16 F -0.202 7.202 17 F -0.125 7.125 18 F -0.171 7.171 19 C -0.012 4.012 20 C 0.512 3.488 21 O -0.673 6.673 22 O -0.682 6.682 23 H 0.038 0.962 24 H 0.053 0.947 25 H 0.093 0.907 26 H 0.040 0.960 27 H 0.065 0.935 28 H 0.046 0.954 29 H 0.072 0.928 30 H 0.082 0.918 31 H 0.430 0.570 32 H 0.184 0.816 33 H 0.184 0.816 34 H 0.183 0.817 35 H 0.189 0.811 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.812 -8.838 14.177 16.726 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 -0.211 4.211 2 C -0.162 4.162 3 C 0.005 3.995 4 C -0.212 4.212 5 N -0.838 5.838 6 S 2.768 3.232 7 O -0.942 6.942 8 O -0.925 6.925 9 C -0.705 4.705 10 C -0.025 4.025 11 C -0.103 4.103 12 C -0.079 4.079 13 C 0.332 3.668 14 F -0.011 7.011 15 F -0.249 7.249 16 F -0.199 7.199 17 F -0.124 7.124 18 F -0.169 7.169 19 C -0.030 4.030 20 C 0.344 3.656 21 O -0.587 6.587 22 O -0.597 6.597 23 H 0.057 0.943 24 H 0.072 0.928 25 H 0.111 0.889 26 H 0.059 0.941 27 H 0.084 0.916 28 H 0.064 0.936 29 H 0.091 0.909 30 H 0.101 0.899 31 H 0.270 0.730 32 H 0.201 0.799 33 H 0.201 0.799 34 H 0.200 0.800 35 H 0.206 0.794 Dipole moment (debyes) X Y Z Total from point charges 1.151 -8.131 14.396 16.573 hybrid contribution 0.698 -2.157 -0.491 2.320 sum 1.849 -10.289 13.905 17.396 Atomic orbital electron populations 1.21918 0.94031 1.00072 1.05060 1.21895 0.98184 0.95489 1.00676 1.21856 0.76936 0.96877 1.03794 1.22344 1.03682 1.01370 0.93796 1.55174 1.16285 1.86290 1.26009 1.02733 0.73092 0.73234 0.74152 1.93614 1.31034 1.86197 1.83363 1.93663 1.79979 1.55611 1.63289 1.32312 1.07726 1.20294 1.10187 1.21759 0.90567 1.00442 0.89697 1.21648 1.00097 0.87806 1.00745 1.22107 0.90611 1.03539 0.91638 1.26744 0.87785 0.56290 0.95986 1.99966 1.98894 1.17821 1.84399 1.99924 1.76666 1.96362 1.51919 1.99928 1.77253 1.77917 1.64778 1.99956 1.99482 1.87455 1.25498 1.99918 1.95938 1.31970 1.89114 1.21337 0.98504 0.84625 0.98567 1.17791 0.86311 0.78381 0.83133 1.90636 1.20852 1.64730 1.82504 1.90645 1.61779 1.62007 1.45230 0.94287 0.92810 0.88856 0.94105 0.91642 0.93553 0.90923 0.89886 0.72956 0.79923 0.79851 0.79974 0.79364 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 271. 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 -0.15 -2.61 9.06 37.16 0.34 -2.27 16 2 C -0.12 -2.11 5.04 -26.73 -0.13 -2.25 16 3 C 0.10 1.95 0.91 -132.97 -0.12 1.83 16 4 C -0.15 -2.74 6.37 37.16 0.24 -2.50 16 5 N -1.07 -19.49 5.44 -0.40 0.00 -19.49 16 6 S 2.69 39.89 5.40 -107.50 -0.58 39.31 16 7 O -0.95 -16.02 17.48 -57.17 -1.00 -17.02 16 8 O -0.94 -14.55 13.55 -57.17 -0.77 -15.33 16 9 C -0.63 -7.10 4.12 -39.58 -0.16 -7.27 16 10 C -0.01 -0.05 7.31 -39.58 -0.29 -0.34 16 11 C -0.08 -0.45 10.05 -39.58 -0.40 -0.84 16 12 C -0.06 -0.47 8.62 -39.59 -0.34 -0.81 16 13 C 0.34 4.04 4.82 -39.58 -0.19 3.85 16 14 F -0.01 -0.20 16.65 2.25 0.04 -0.16 16 15 F -0.25 -4.07 15.31 2.25 0.03 -4.04 16 16 F -0.20 -3.57 15.31 2.25 0.03 -3.54 16 17 F -0.12 -1.92 15.31 2.25 0.03 -1.89 16 18 F -0.17 -2.98 15.32 2.25 0.03 -2.95 16 19 C -0.01 -0.14 8.10 -39.58 -0.32 -0.46 16 20 C 0.51 14.25 6.65 36.01 0.24 14.49 16 21 O -0.67 -20.28 14.90 -20.23 -0.30 -20.58 16 22 O -0.68 -21.25 16.67 -20.23 -0.34 -21.59 16 23 H 0.04 0.55 8.14 -51.93 -0.42 0.13 16 24 H 0.05 0.82 6.62 -51.93 -0.34 0.48 16 25 H 0.09 1.99 5.79 -51.93 -0.30 1.69 16 26 H 0.04 0.53 4.37 -51.93 -0.23 0.30 16 27 H 0.06 1.19 8.14 -51.93 -0.42 0.76 16 28 H 0.05 0.62 4.12 -51.93 -0.21 0.40 16 29 H 0.07 1.38 7.46 -51.93 -0.39 0.99 16 30 H 0.08 1.51 6.50 -51.93 -0.34 1.17 16 31 H 0.43 8.26 7.76 -34.47 -0.27 7.99 16 32 H 0.18 1.16 5.87 -52.49 -0.31 0.86 16 33 H 0.18 0.16 8.06 -52.49 -0.42 -0.26 16 34 H 0.18 1.07 7.40 -52.49 -0.39 0.68 16 35 H 0.19 2.35 7.13 -52.49 -0.37 1.98 16 LS Contribution 309.74 15.07 4.67 4.67 Total: -1.00 -38.30 309.74 -3.72 -42.01 By element: Atomic # 1 Polarization: 21.58 SS G_CDS: -4.42 Total: 17.16 kcal Atomic # 6 Polarization: 4.57 SS G_CDS: -1.15 Total: 3.43 kcal Atomic # 7 Polarization: -19.49 SS G_CDS: 0.00 Total: -19.49 kcal Atomic # 8 Polarization: -72.10 SS G_CDS: -2.41 Total: -74.52 kcal Atomic # 9 Polarization: -12.74 SS G_CDS: 0.18 Total: -12.57 kcal Atomic # 16 Polarization: 39.89 SS G_CDS: -0.58 Total: 39.31 kcal Total LS contribution 4.67 Total: 4.67 kcal Total: -38.30 -3.72 -42.01 kcal The number of atoms in the molecule is 35 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. REAL300007606094.mol2 36 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 252.293 kcal (2) G-P(sol) polarization free energy of solvation -38.296 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 213.996 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.715 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.011 kcal (6) G-S(sol) free energy of system = (1) + (5) 210.281 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.80 seconds