Wall clock time and date at job start Thu Jan 16 2020 21:37:19 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 O 1.42903 * 1 3 3 C 1.42894 * 114.00297 * 2 1 4 4 C 1.50701 * 112.94832 * 72.28669 * 3 2 1 5 5 O 1.21921 * 119.99711 * 5.70601 * 4 3 2 6 6 O 1.21914 * 119.99809 * 185.70542 * 4 3 2 7 7 C 1.53948 * 113.73779 * 204.02275 * 3 2 1 8 8 N 1.47581 * 86.11990 * 90.73741 * 7 3 2 9 9 S 1.65602 * 134.49507 * 204.64275 * 8 7 3 10 10 O 1.42102 * 106.40235 * 203.53598 * 9 8 7 11 11 O 1.42104 * 106.39777 * 336.45453 * 9 8 7 12 12 C 1.76198 * 107.21673 * 89.99477 * 9 8 7 13 13 C 1.38234 * 119.99888 * 270.27123 * 12 9 8 14 14 C 1.38233 * 119.99908 * 180.02562 * 13 12 9 15 15 C 1.38234 * 120.00295 * 359.97315 * 14 13 12 16 Xx 1.80998 * 120.00633 * 179.97438 * 15 14 13 17 16 F 8.10578 * 85.11594 * 223.28498 * 2 1 3 18 17 F 1.60990 * 90.00140 * 135.00153 * 16 15 14 19 18 F 1.61001 * 89.99607 * 315.00530 * 16 15 14 20 19 F 1.61001 * 89.99978 * 225.00310 * 16 15 14 21 20 F 1.61002 * 89.99698 * 44.99925 * 16 15 14 22 21 C 1.38244 * 119.99480 * 359.96132 * 15 14 13 23 22 C 1.38226 * 120.00069 * 359.85830 * 22 15 14 24 23 C 1.47582 * 91.01519 * 24.63962 * 8 7 3 25 24 H 1.08995 * 109.47489 * 185.91667 * 1 2 3 26 25 H 1.09007 * 109.46834 * 305.91922 * 1 2 3 27 26 H 1.09002 * 109.47244 * 65.91343 * 1 2 3 28 27 H 1.09002 * 113.76562 * 205.03531 * 7 3 2 29 28 H 1.08995 * 113.77026 * 336.43166 * 7 3 2 30 29 H 1.07997 * 119.99926 * 359.97438 * 13 12 9 31 30 H 1.08004 * 119.99856 * 179.97438 * 14 13 12 32 31 H 1.08001 * 119.99622 * 180.02562 * 22 15 14 33 32 H 1.08001 * 120.00128 * 180.02562 * 23 22 15 34 33 H 1.09000 * 113.77154 * 221.06114 * 24 8 7 35 34 H 1.08993 * 113.77400 * 89.65985 * 24 8 7 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 8 1.4290 0.0000 0.0000 3 6 2.0103 1.3054 0.0000 4 6 1.8636 2.0139 1.3220 5 8 1.3882 1.4267 2.2788 6 8 2.2203 3.1742 1.4345 7 6 3.4383 1.3479 -0.5737 8 7 2.7988 1.6076 -1.8782 9 16 3.2422 1.3700 -3.4559 10 8 2.4864 2.2926 -4.2285 11 8 4.6624 1.3237 -3.4709 12 6 2.6870 -0.2374 -3.9172 13 6 3.5093 -1.3327 -3.7302 14 6 3.0740 -2.5936 -4.0926 15 6 1.8162 -2.7594 -4.6415 16 9 0.7389 -5.8792 -5.5374 17 9 -0.1775 -4.1181 -4.4247 18 9 2.6705 -4.7026 -5.8085 19 9 0.6920 -3.8186 -6.5076 20 9 1.8009 -5.0020 -3.7258 21 6 0.9934 -1.6642 -4.8273 22 6 1.4273 -0.4038 -4.4614 23 6 1.6053 2.1642 -1.2119 24 1 -0.3634 -1.0221 0.1059 25 1 -0.3633 0.6029 0.8323 26 1 -0.3634 0.4194 -0.9382 27 1 4.0357 2.1812 -0.2037 28 1 3.9607 0.3927 -0.5230 29 1 4.4922 -1.2031 -3.3017 30 1 3.7166 -3.4494 -3.9468 31 1 0.0105 -1.7937 -5.2557 32 1 0.7843 0.4518 -4.6062 33 1 0.6643 1.8606 -1.6706 34 1 1.6643 3.2371 -1.0292 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300017747118.mol2 35 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 21:37:19 Heat of formation + Delta-G solvation = 199.801149 kcal Electronic energy + Delta-G solvation = -34322.828218 eV Core-core repulsion = 28359.912731 eV Total energy + Delta-G solvation = -5962.915487 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 364.051 amu Computer time = 22.21 seconds Orbital eigenvalues (eV) -44.17173 -41.70069 -41.68120 -40.68285 -40.16321 -40.10777 -40.07387 -40.04347 -39.56367 -38.80742 -38.13630 -37.41523 -32.58792 -32.25826 -31.37346 -29.35519 -27.93838 -25.57470 -24.12225 -23.96633 -22.31205 -20.80553 -20.29486 -19.66424 -19.08983 -18.94180 -18.65589 -17.97820 -17.45346 -17.27604 -16.48039 -16.36256 -16.14957 -16.09188 -15.70725 -15.48331 -14.93450 -14.56205 -14.27534 -13.93617 -13.70687 -13.60056 -13.56073 -13.50510 -13.31235 -13.20564 -12.85249 -12.68918 -12.46450 -12.16715 -12.11846 -11.42397 -11.28846 -11.04447 -10.98022 -10.71042 -10.60177 -10.52369 -10.32431 -10.08518 -10.01635 -9.81523 -9.68641 -9.31114 -8.68575 -8.56648 -5.50375 -2.84041 -1.52326 -1.03758 -0.61076 -0.18865 -0.15780 0.28839 0.64771 0.99805 1.35608 1.64947 2.02189 2.25992 2.34422 3.14785 3.25739 3.30397 3.39699 3.56709 3.62999 3.71721 3.82320 3.92049 4.00295 4.06285 4.17275 4.24746 4.29796 4.33592 4.35828 4.49967 4.58240 4.60934 4.87385 5.30565 5.45757 Molecular weight = 364.05amu Principal moments of inertia in cm(-1) A = 0.013495 B = 0.003687 C = 0.003222 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2074.333251 B = 7592.602884 C = 8687.579635 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.054 4.054 2 O -0.160 6.160 3 C 0.127 3.873 4 C 0.551 3.449 5 O -0.279 6.279 6 O -0.277 6.277 7 C 0.145 3.855 8 N -0.952 5.952 9 S 2.772 3.228 10 O -0.905 6.905 11 O -0.910 6.910 12 C -0.718 4.718 13 C 0.043 3.957 14 C -0.184 4.184 15 C 0.473 3.527 16 F -0.277 7.277 17 F -0.588 7.588 18 F -0.596 7.596 19 F -0.597 7.597 20 F -0.586 7.586 21 C -0.181 4.181 22 C 0.042 3.958 23 C 0.142 3.858 24 H 0.135 0.865 25 H 0.163 0.837 26 H 0.162 0.838 27 H 0.223 0.777 28 H 0.170 0.830 29 H 0.221 0.779 30 H 0.124 0.876 31 H 0.131 0.869 32 H 0.230 0.770 33 H 0.184 0.816 34 H 0.228 0.772 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.733 53.840 37.091 65.726 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 -0.145 4.145 2 O -0.054 6.054 3 C 0.057 3.943 4 C 0.355 3.645 5 O -0.177 6.177 6 O -0.170 6.170 7 C 0.024 3.976 8 N -0.803 5.803 9 S 2.856 3.144 10 O -0.895 6.895 11 O -0.900 6.900 12 C -0.798 4.798 13 C 0.025 3.975 14 C -0.203 4.203 15 C 0.462 3.538 16 F -0.277 7.277 17 F -0.585 7.585 18 F -0.594 7.594 19 F -0.593 7.593 20 F -0.583 7.583 21 C -0.200 4.200 22 C 0.024 3.976 23 C 0.018 3.982 24 H 0.153 0.847 25 H 0.179 0.821 26 H 0.179 0.821 27 H 0.239 0.761 28 H 0.187 0.813 29 H 0.238 0.762 30 H 0.142 0.858 31 H 0.148 0.852 32 H 0.246 0.754 33 H 0.201 0.799 34 H 0.245 0.755 Dipole moment (debyes) X Y Z Total from point charges 7.159 54.255 36.938 66.025 hybrid contribution -1.393 -4.172 -0.920 4.494 sum 5.766 50.083 36.018 61.959 Atomic orbital electron populations 1.25420 0.71005 1.11291 1.06797 1.88290 1.29602 1.26038 1.61482 1.32502 1.05411 0.87260 0.69082 1.21974 0.76458 0.85726 0.80388 1.91503 1.59470 1.61635 1.05115 1.91459 1.60083 1.12128 1.53327 1.25308 0.86530 1.13349 0.72441 1.61602 1.28923 1.69873 1.19884 1.00833 0.72910 0.70501 0.70139 1.93697 1.73121 1.58735 1.63973 1.93694 1.26655 1.86123 1.83559 1.31594 1.04275 1.23855 1.20074 1.21280 1.00253 0.84547 0.91463 1.21808 0.93893 1.01389 1.03206 1.25754 0.89798 0.51296 0.86914 1.99918 1.87407 1.67896 1.72464 1.99892 1.90345 1.94258 1.74048 1.99895 1.66020 1.95920 1.97546 1.99885 1.92119 1.98195 1.69059 1.99874 1.91367 1.92524 1.74573 1.21913 1.03170 0.90014 1.04938 1.21377 0.94584 0.92533 0.89073 1.26131 0.92760 1.03055 0.76272 0.84729 0.82086 0.82141 0.76100 0.81257 0.76201 0.85846 0.85159 0.75375 0.79853 0.75534 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 477. 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 -0.05 0.90 10.45 113.37 1.18 2.08 16 2 O -0.16 2.41 10.38 -132.28 -1.37 1.03 16 3 C 0.13 -2.84 1.26 -10.88 -0.01 -2.86 16 4 C 0.55 -11.18 7.00 71.24 0.50 -10.68 16 5 O -0.28 3.61 16.53 24.58 0.41 4.02 16 6 O -0.28 5.17 17.17 19.08 0.33 5.50 16 7 C 0.15 -3.38 8.33 86.48 0.72 -2.66 16 8 N -0.95 15.47 4.11 -533.21 -2.19 13.28 16 9 S 2.77 -0.52 6.23 -56.49 -0.35 -0.87 16 10 O -0.90 -2.71 17.25 -128.00 -2.21 -4.92 16 11 O -0.91 -4.36 17.26 -128.00 -2.21 -6.57 16 12 C -0.72 -12.13 5.97 22.27 0.13 -12.00 16 13 C 0.04 1.16 9.52 22.27 0.21 1.37 16 14 C -0.18 -10.10 8.62 22.27 0.19 -9.90 16 15 C 0.47 34.03 4.82 22.27 0.11 34.14 16 16 F -0.28 -32.71 16.66 44.97 0.75 -31.96 16 17 F -0.59 -61.87 15.31 44.97 0.69 -61.19 16 18 F -0.60 -65.63 15.31 44.97 0.69 -64.94 16 19 F -0.60 -65.31 15.32 44.97 0.69 -64.62 16 20 F -0.59 -62.38 15.31 44.97 0.69 -61.69 16 21 C -0.18 -9.62 8.62 22.27 0.19 -9.42 16 22 C 0.04 1.05 9.52 22.27 0.21 1.26 16 23 C 0.14 -3.73 7.99 86.48 0.69 -3.04 16 24 H 0.13 -1.26 8.14 -2.39 -0.02 -1.28 16 25 H 0.16 -3.74 6.88 -2.38 -0.02 -3.76 16 26 H 0.16 -3.62 6.65 -2.39 -0.02 -3.64 16 27 H 0.22 -7.06 7.94 -2.39 -0.02 -7.08 16 28 H 0.17 -4.02 8.14 -2.39 -0.02 -4.04 16 29 H 0.22 2.90 7.62 -2.91 -0.02 2.88 16 30 H 0.12 7.91 7.40 -2.91 -0.02 7.89 16 31 H 0.13 7.98 7.40 -2.91 -0.02 7.96 16 32 H 0.23 2.08 7.62 -2.91 -0.02 2.06 16 33 H 0.18 -5.73 6.52 -2.39 -0.02 -5.75 16 34 H 0.23 -7.95 7.67 -2.39 -0.02 -7.97 16 Total: -1.00 -297.19 330.94 -0.18 -297.37 By element: Atomic # 1 Polarization: -12.52 SS G_CDS: -0.21 Total: -12.73 kcal Atomic # 6 Polarization: -15.83 SS G_CDS: 4.13 Total: -11.70 kcal Atomic # 7 Polarization: 15.47 SS G_CDS: -2.19 Total: 13.28 kcal Atomic # 8 Polarization: 4.12 SS G_CDS: -5.06 Total: -0.94 kcal Atomic # 9 Polarization: -287.90 SS G_CDS: 3.50 Total: -284.40 kcal Atomic # 16 Polarization: -0.52 SS G_CDS: -0.35 Total: -0.87 kcal Total: -297.19 -0.18 -297.37 kcal The number of atoms in the molecule is 34 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. REAL300017747118.mol2 35 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 497.168 kcal (2) G-P(sol) polarization free energy of solvation -297.185 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 199.983 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.182 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -297.367 kcal (6) G-S(sol) free energy of system = (1) + (5) 199.801 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 22.22 seconds