Wall clock time and date at job start Mon Jan 13 2020 20:47:15 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 1.53006 * 109.46986 * 2 1 4 4 C 1.53000 * 109.47261 * 120.00264 * 2 1 3 5 5 C 1.53002 * 109.47051 * 299.99870 * 4 2 1 6 6 C 1.50700 * 109.47138 * 180.02562 * 5 4 2 7 7 O 1.21922 * 119.99861 * 359.97438 * 6 5 4 8 8 O 1.21921 * 120.00020 * 180.02562 * 6 5 4 9 9 N 1.46502 * 109.47141 * 240.00530 * 2 1 3 10 10 S 1.65595 * 120.00094 * 51.19210 * 9 2 1 11 11 O 1.42098 * 106.40581 * 45.32996 * 10 9 2 12 12 O 1.42107 * 106.40040 * 178.24738 * 10 9 2 13 13 C 1.76198 * 107.22004 * 291.78607 * 10 9 2 14 14 C 1.38238 * 120.00298 * 280.18824 * 13 10 9 15 15 C 1.38228 * 120.00255 * 179.97438 * 14 13 10 16 16 C 1.38236 * 119.99943 * 359.97438 * 15 14 13 17 Xx 1.81005 * 120.00199 * 179.97438 * 16 15 14 18 17 F 8.63463 * 26.63017 * 230.87507 * 2 1 3 19 18 F 1.60993 * 90.00120 * 134.99741 * 17 16 15 20 19 F 1.60999 * 89.99606 * 314.99855 * 17 16 15 21 20 F 1.61000 * 89.99760 * 225.00097 * 17 16 15 22 21 F 1.60995 * 89.99979 * 44.99708 * 17 16 15 23 22 C 1.38239 * 120.00069 * 359.95582 * 16 15 14 24 23 C 1.38228 * 119.99775 * 359.85852 * 23 16 15 25 24 H 1.08998 * 109.47316 * 50.13077 * 1 2 3 26 25 H 1.09002 * 109.46792 * 170.13423 * 1 2 3 27 26 H 1.08994 * 109.46778 * 290.13303 * 1 2 3 28 27 H 1.09000 * 109.46814 * 69.92430 * 3 2 1 29 28 H 1.08999 * 109.46966 * 189.92204 * 3 2 1 30 29 H 1.08992 * 109.47374 * 309.92262 * 3 2 1 31 30 H 1.08997 * 109.47271 * 60.00250 * 4 2 1 32 31 H 1.09002 * 109.46885 * 180.02562 * 4 2 1 33 32 H 1.08997 * 109.47393 * 300.00305 * 5 4 2 34 33 H 1.08999 * 109.46901 * 59.99727 * 5 4 2 35 34 H 0.97000 * 119.99751 * 231.19373 * 9 2 1 36 35 H 1.08000 * 119.99496 * 359.97438 * 14 13 10 37 36 H 1.07999 * 120.00127 * 179.97438 * 15 14 13 38 37 H 1.08004 * 119.99914 * 180.02562 * 23 16 15 39 38 H 1.08002 * 120.00299 * 179.97438 * 24 23 16 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 1.4426 0.0000 4 6 2.0400 -0.7213 1.2492 5 6 1.5301 -0.0001 2.4985 6 6 2.0329 -0.7101 3.7289 7 8 2.7338 -1.7015 3.6170 8 8 1.7381 -0.2939 4.8363 9 7 2.0183 -0.6905 -1.1962 10 16 1.4470 -0.2627 -2.6905 11 8 1.4610 1.1576 -2.7340 12 8 2.1351 -1.0758 -3.6311 13 6 -0.2460 -0.7460 -2.7596 14 6 -0.5789 -2.0637 -3.0122 15 6 -1.9071 -2.4429 -3.0658 16 6 -2.9024 -1.5046 -2.8664 17 9 -6.1886 -2.4422 -3.0025 18 9 -4.9395 -1.1478 -1.6050 19 9 -4.3436 -2.8542 -4.2698 20 9 -4.9735 -0.7090 -3.8389 21 9 -4.3097 -3.2929 -2.0359 22 6 -2.5695 -0.1872 -2.6124 23 6 -1.2413 0.1913 -2.5549 24 1 -0.3634 0.6587 -0.7887 25 1 -0.3633 -1.0125 -0.1761 26 1 -0.3633 0.3537 0.9648 27 1 1.8285 1.9026 0.9652 28 1 3.1155 1.4477 -0.1771 29 1 1.5394 2.0049 -0.7881 30 1 1.6768 -1.7490 1.2492 31 1 3.1301 -0.7209 1.2494 32 1 1.8933 1.0276 2.4985 33 1 0.4401 0.0000 2.4984 34 1 2.6764 -1.3983 -1.1130 35 1 0.1987 -2.7968 -3.1676 36 1 -2.1672 -3.4723 -3.2636 37 1 -3.3472 0.5459 -2.4561 38 1 -0.9811 1.2206 -2.3568 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300007608268.mol2 39 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 20:47:15 Heat of formation + Delta-G solvation = 206.297873 kcal Electronic energy + Delta-G solvation = -34526.054260 eV Core-core repulsion = 28699.253586 eV Total energy + Delta-G solvation = -5826.800674 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 24.65 seconds Orbital eigenvalues (eV) -44.16003 -41.62057 -40.73264 -40.16435 -40.09679 -40.06199 -39.96498 -39.81552 -39.32830 -38.27928 -36.98512 -34.58178 -32.64880 -32.21862 -31.02118 -28.22441 -27.13100 -24.02905 -23.83937 -23.28757 -21.36191 -20.34732 -19.69672 -19.66190 -19.15054 -18.92586 -18.50817 -17.18925 -16.47825 -16.40002 -16.13324 -15.74037 -15.48803 -15.24498 -14.89937 -14.80974 -14.54912 -14.52799 -14.15473 -13.82981 -13.62723 -13.28780 -13.17473 -12.82534 -12.70834 -12.58776 -12.49596 -12.42839 -12.25982 -12.10420 -12.05893 -11.81961 -11.17939 -11.01594 -10.97505 -10.72944 -10.61432 -10.47369 -10.42142 -10.26615 -10.02356 -9.96746 -9.73494 -9.63137 -9.25263 -8.63124 -8.52224 -5.90758 -2.79267 -1.05279 -0.71662 -0.62673 -0.43930 -0.10247 0.44976 1.77395 2.15770 2.44123 2.69152 3.10324 3.12283 3.18033 3.37532 3.39366 3.55072 3.57883 3.61993 3.74232 3.80964 3.95735 4.04721 4.22102 4.35945 4.46498 4.50808 4.57948 4.65486 4.68931 4.70539 4.94823 4.99966 5.20478 5.38587 5.44238 5.51711 5.75637 6.15438 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.010718 B = 0.003534 C = 0.002969 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2611.722222 B = 7920.589158 C = 9429.583485 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.257 4.257 2 C 0.207 3.793 3 C -0.207 4.207 4 C -0.178 4.178 5 C 0.054 3.946 6 C 0.537 3.463 7 O -0.130 6.130 8 O -0.126 6.126 9 N -1.083 6.083 10 S 2.750 3.250 11 O -0.945 6.945 12 O -0.971 6.971 13 C -0.709 4.709 14 C 0.038 3.962 15 C -0.186 4.186 16 C 0.474 3.526 17 F -0.281 7.281 18 F -0.575 7.575 19 F -0.603 7.603 20 F -0.588 7.588 21 F -0.600 7.600 22 C -0.177 4.177 23 C 0.042 3.958 24 H 0.065 0.935 25 H 0.068 0.932 26 H 0.136 0.864 27 H 0.127 0.873 28 H 0.098 0.902 29 H 0.074 0.926 30 H 0.137 0.863 31 H 0.167 0.833 32 H 0.277 0.723 33 H 0.243 0.757 34 H 0.443 0.557 35 H 0.210 0.790 36 H 0.122 0.878 37 H 0.128 0.872 38 H 0.221 0.779 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 58.825 17.559 39.316 72.900 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 -0.314 4.314 2 C 0.118 3.882 3 C -0.265 4.265 4 C -0.216 4.216 5 C 0.018 3.982 6 C 0.344 3.656 7 O -0.032 6.032 8 O -0.027 6.027 9 N -0.850 5.850 10 S 2.831 3.169 11 O -0.935 6.935 12 O -0.961 6.961 13 C -0.788 4.788 14 C 0.020 3.980 15 C -0.205 4.205 16 C 0.463 3.537 17 F -0.281 7.281 18 F -0.572 7.572 19 F -0.599 7.599 20 F -0.586 7.586 21 F -0.598 7.598 22 C -0.196 4.196 23 C 0.024 3.976 24 H 0.084 0.916 25 H 0.087 0.913 26 H 0.154 0.846 27 H 0.145 0.855 28 H 0.117 0.883 29 H 0.092 0.908 30 H 0.155 0.845 31 H 0.185 0.815 32 H 0.292 0.708 33 H 0.258 0.742 34 H 0.284 0.716 35 H 0.226 0.774 36 H 0.140 0.860 37 H 0.146 0.854 38 H 0.238 0.762 Dipole moment (debyes) X Y Z Total from point charges 59.251 17.793 39.027 73.146 hybrid contribution -3.507 -2.005 -0.295 4.050 sum 55.744 15.788 38.732 69.691 Atomic orbital electron populations 1.23706 0.94967 1.04987 1.07754 1.20458 0.92274 0.92989 0.82435 1.23175 1.04927 0.91672 1.06733 1.23352 1.08846 1.03608 0.85808 1.28094 1.08457 0.96495 0.65116 1.23648 0.75850 0.81241 0.84869 1.91585 1.45134 1.23467 1.42969 1.91592 1.62080 1.58290 0.90733 1.55457 1.55932 1.52635 1.20953 1.00773 0.70105 0.73241 0.72741 1.93577 1.85547 1.28222 1.86152 1.93611 1.71217 1.70930 1.60356 1.31878 1.27501 1.00441 1.18966 1.21139 0.90434 0.96451 0.89961 1.21819 0.91320 1.01812 1.05515 1.25629 0.46112 0.91529 0.90401 1.99917 1.55216 1.83529 1.89428 1.99871 1.90845 1.83531 1.82963 1.99885 1.97895 1.86001 1.76109 1.99892 1.95242 1.64681 1.98799 1.99897 1.91177 1.94735 1.73969 1.21707 0.99231 0.92967 1.05695 1.21212 0.84490 1.01653 0.90197 0.91612 0.91329 0.84629 0.85487 0.88348 0.90752 0.84454 0.81514 0.70808 0.74173 0.71580 0.77352 0.85970 0.85380 0.76211 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 497. 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 -0.26 1.17 6.66 71.98 0.48 1.65 16 2 C 0.21 -3.13 0.91 3.61 0.00 -3.13 16 3 C -0.21 3.61 8.05 71.98 0.58 4.19 16 4 C -0.18 5.33 3.68 30.59 0.11 5.44 16 5 C 0.05 -2.12 5.12 29.85 0.15 -1.96 16 6 C 0.54 -18.51 8.05 71.24 0.57 -17.94 16 7 O -0.13 3.70 16.88 19.05 0.32 4.03 16 8 O -0.13 3.64 18.00 19.05 0.34 3.98 16 9 N -1.08 6.96 5.53 -152.20 -0.84 6.12 16 10 S 2.75 30.03 5.36 -56.49 -0.30 29.73 16 11 O -0.95 -11.55 14.23 -128.00 -1.82 -13.37 16 12 O -0.97 -17.79 17.58 -128.00 -2.25 -20.04 16 13 C -0.71 -18.39 4.16 22.27 0.09 -18.30 16 14 C 0.04 1.34 9.53 22.27 0.21 1.55 16 15 C -0.19 -11.27 8.62 22.27 0.19 -11.08 16 16 C 0.47 36.26 4.82 22.27 0.11 36.37 16 17 F -0.28 -33.85 16.66 44.97 0.75 -33.10 16 18 F -0.57 -61.87 15.31 44.97 0.69 -61.18 16 19 F -0.60 -68.61 15.31 44.97 0.69 -67.93 16 20 F -0.59 -66.02 15.31 44.97 0.69 -65.33 16 21 F -0.60 -65.86 15.31 44.97 0.69 -65.18 16 22 C -0.18 -10.32 8.62 22.27 0.19 -10.13 16 23 C 0.04 1.38 6.84 22.27 0.15 1.53 16 24 H 0.07 0.25 3.88 -2.39 -0.01 0.24 16 25 H 0.07 0.24 7.55 -2.39 -0.02 0.22 16 26 H 0.14 -2.28 5.96 -2.39 -0.01 -2.29 16 27 H 0.13 -3.85 5.96 -2.39 -0.01 -3.86 16 28 H 0.10 -1.88 8.14 -2.39 -0.02 -1.90 16 29 H 0.07 -0.49 5.98 -2.39 -0.01 -0.51 16 30 H 0.14 -3.96 8.10 -2.39 -0.02 -3.98 16 31 H 0.17 -6.05 8.10 -2.39 -0.02 -6.07 16 32 H 0.28 -13.62 6.22 -2.39 -0.01 -13.63 16 33 H 0.24 -10.09 6.22 -2.39 -0.01 -10.10 16 34 H 0.44 -5.81 8.62 -96.75 -0.83 -6.65 16 35 H 0.21 4.65 7.87 -2.91 -0.02 4.63 16 36 H 0.12 8.49 7.40 -2.91 -0.02 8.47 16 37 H 0.13 8.42 7.40 -2.91 -0.02 8.39 16 38 H 0.22 4.19 6.59 -2.91 -0.02 4.18 16 Total: -1.00 -317.65 334.53 0.72 -316.92 By element: Atomic # 1 Polarization: -21.79 SS G_CDS: -1.08 Total: -22.87 kcal Atomic # 6 Polarization: -14.64 SS G_CDS: 2.85 Total: -11.79 kcal Atomic # 7 Polarization: 6.96 SS G_CDS: -0.84 Total: 6.12 kcal Atomic # 8 Polarization: -22.00 SS G_CDS: -3.41 Total: -25.41 kcal Atomic # 9 Polarization: -296.21 SS G_CDS: 3.50 Total: -292.71 kcal Atomic # 16 Polarization: 30.03 SS G_CDS: -0.30 Total: 29.73 kcal Total: -317.65 0.72 -316.92 kcal The number of atoms in the molecule is 38 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. REAL300007608268.mol2 39 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 523.221 kcal (2) G-P(sol) polarization free energy of solvation -317.648 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 205.573 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.725 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -316.923 kcal (6) G-S(sol) free energy of system = (1) + (5) 206.298 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 24.65 seconds