Wall clock time and date at job start Wed Jan 15 2020 14:40:26 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 N 1.46506 * 1 3 3 C 1.46496 * 119.99759 * 2 1 4 4 C 1.52998 * 109.47337 * 89.99861 * 3 2 1 5 5 C 1.53004 * 109.47251 * 180.02562 * 4 3 2 6 6 N 1.46501 * 109.47076 * 179.97438 * 5 4 3 7 7 C 1.34780 * 119.99827 * 179.97438 * 6 5 4 8 8 O 1.21594 * 119.99830 * 0.02562 * 7 6 5 9 9 C 1.47506 * 120.00065 * 180.02562 * 7 6 5 10 10 N 1.31176 * 122.57493 * 0.28513 * 9 7 6 11 11 S 1.56203 * 108.93189 * 179.97438 * 10 9 7 12 12 N 1.69341 * 97.39858 * 0.02562 * 11 10 9 13 13 C 1.30921 * 106.30152 * 359.74814 * 12 11 10 14 14 O 1.35784 * 123.74171 * 179.97438 * 13 12 11 15 15 C 1.34771 * 120.00084 * 179.97438 * 2 1 3 16 16 O 1.21283 * 120.00062 * 180.02562 * 15 2 1 17 17 C 1.50700 * 120.00216 * 0.02562 * 15 2 1 18 Xx 1.80999 * 109.47142 * 180.02562 * 17 15 2 19 18 F 5.50580 * 112.90537 * 179.97438 * 2 1 3 20 19 F 1.61003 * 89.99913 * 225.00031 * 18 17 15 21 20 F 1.60997 * 89.99857 * 45.00220 * 18 17 15 22 21 F 1.60996 * 89.99853 * 314.99843 * 18 17 15 23 22 F 1.61001 * 89.99917 * 135.00038 * 18 17 15 24 23 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 25 24 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 26 25 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 27 26 H 1.09001 * 109.47057 * 210.00204 * 3 2 1 28 27 H 1.08999 * 109.47333 * 329.99764 * 3 2 1 29 28 H 1.08998 * 109.47036 * 299.99480 * 4 3 2 30 29 H 1.08992 * 109.47282 * 59.99942 * 4 3 2 31 30 H 1.09003 * 109.46453 * 300.00095 * 5 4 3 32 31 H 1.08999 * 109.47518 * 59.99843 * 5 4 3 33 32 H 0.96992 * 120.00113 * 359.97438 * 6 5 4 34 33 H 1.09000 * 109.47357 * 300.00116 * 17 15 2 35 34 H 1.08998 * 109.46869 * 60.00030 * 17 15 2 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 7 1.4651 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4525 1.7105 1.4425 5 6 3.2169 3.0359 1.4424 6 7 3.4605 3.4591 2.8237 7 6 4.1229 4.6068 3.0699 8 8 4.5179 5.2911 2.1456 9 6 4.3687 5.0327 4.4606 10 7 3.9701 4.3313 5.4949 11 16 4.3957 5.0711 6.8032 12 7 5.1507 6.3968 6.0684 13 6 5.0469 6.2094 4.7768 14 8 5.5374 7.0699 3.8480 15 6 2.1389 -1.1671 0.0005 16 8 3.3518 -1.1671 0.0010 17 6 1.3855 -2.4723 0.0005 18 9 3.6080 -5.0717 0.0023 19 9 1.6973 -4.5883 -1.1368 20 9 3.4261 -3.1076 1.1409 21 9 3.4278 -3.1086 -1.1361 22 9 1.6956 -4.5873 1.1402 23 1 -0.3633 -0.0001 -1.0277 24 1 -0.3633 -0.8900 0.5139 25 1 -0.3634 0.8900 0.5138 26 1 3.1499 1.1384 -0.5139 27 1 1.6084 2.0284 -0.5139 28 1 1.5000 1.8409 1.9562 29 1 3.0415 0.9509 1.9563 30 1 4.1693 2.9059 0.9284 31 1 2.6274 3.7953 0.9287 32 1 3.1450 2.9135 3.5609 33 1 0.7585 -2.5299 0.8903 34 1 0.7592 -2.5302 -0.8897 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=WATER REAL300032587851.mol2 35 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 14:40:26 Heat of formation + Delta-G solvation = 223.333476 kcal Electronic energy + Delta-G solvation = -30756.205793 eV Core-core repulsion = 25052.548297 eV Total energy + Delta-G solvation = -5703.657495 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 351.069 amu Computer time = 14.73 seconds Orbital eigenvalues (eV) -44.25915 -44.09814 -43.89270 -43.80849 -43.19799 -41.49318 -41.26317 -39.47558 -37.61877 -36.29088 -34.82070 -33.32672 -32.23175 -30.75809 -28.39077 -27.46694 -25.81909 -23.09156 -22.30448 -20.90069 -20.57580 -19.55049 -18.80948 -18.43739 -17.67735 -17.50997 -16.93590 -16.65505 -16.16728 -15.54865 -15.32402 -15.18280 -14.98463 -14.89390 -14.67674 -14.57043 -14.50570 -14.35591 -14.03633 -13.98724 -13.77839 -13.70097 -13.58881 -13.56311 -13.48235 -13.34823 -13.32972 -13.20322 -13.07049 -12.72475 -12.60703 -12.39351 -12.13883 -11.88824 -11.65086 -11.50399 -11.36786 -11.05667 -11.02750 -10.60059 -10.14866 -10.07900 -9.89225 -8.58794 -5.01414 -4.54420 -2.83260 -0.44892 0.74046 0.83311 1.08048 1.30085 1.55046 2.15328 2.47763 2.51615 2.96826 3.08741 3.79880 3.85481 3.88205 4.01665 4.10329 4.19340 4.36211 4.53451 4.62058 4.65784 4.74760 4.90164 4.98841 5.03944 5.22173 5.41045 5.78665 6.17349 6.43637 6.54969 7.07795 7.22198 Molecular weight = 351.07amu Principal moments of inertia in cm(-1) A = 0.018014 B = 0.002125 C = 0.002039 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1553.946778 B =13170.251646 C =13729.824855 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.033 3.967 2 N -0.580 5.580 3 C 0.120 3.880 4 C -0.133 4.133 5 C 0.119 3.881 6 N -0.704 5.704 7 C 0.600 3.400 8 O -0.555 6.555 9 C -0.085 4.085 10 N -0.471 5.471 11 S 0.515 5.485 12 N -0.643 5.643 13 C 0.354 3.646 14 O -0.731 6.731 15 C 0.453 3.547 16 O -0.512 6.512 17 C 0.376 3.624 18 F -0.243 7.243 19 F -0.189 7.189 20 F -0.133 7.133 21 F -0.133 7.133 22 F -0.188 7.188 23 H 0.105 0.895 24 H 0.112 0.888 25 H 0.107 0.893 26 H 0.072 0.928 27 H 0.131 0.869 28 H 0.105 0.895 29 H 0.061 0.939 30 H 0.050 0.950 31 H 0.077 0.923 32 H 0.415 0.585 33 H 0.245 0.755 34 H 0.249 0.751 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -25.065 -20.429 -9.675 33.752 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 -0.106 4.106 2 N -0.313 5.313 3 C -0.002 4.002 4 C -0.171 4.171 5 C -0.004 4.004 6 N -0.358 5.358 7 C 0.382 3.618 8 O -0.431 6.431 9 C -0.274 4.274 10 N -0.320 5.320 11 S 0.555 5.445 12 N -0.516 5.516 13 C 0.138 3.862 14 O -0.644 6.644 15 C 0.239 3.761 16 O -0.389 6.389 17 C 0.333 3.667 18 F -0.243 7.243 19 F -0.187 7.187 20 F -0.132 7.132 21 F -0.132 7.132 22 F -0.187 7.187 23 H 0.123 0.877 24 H 0.130 0.870 25 H 0.126 0.874 26 H 0.091 0.909 27 H 0.149 0.851 28 H 0.124 0.876 29 H 0.080 0.920 30 H 0.068 0.932 31 H 0.096 0.904 32 H 0.252 0.748 33 H 0.262 0.738 34 H 0.265 0.735 Dipole moment (debyes) X Y Z Total from point charges -24.225 -19.927 -8.854 32.594 hybrid contribution 1.306 -0.110 -1.083 1.700 sum -22.919 -20.038 -9.937 32.024 Atomic orbital electron populations 1.22854 0.74009 1.07426 1.06295 1.47934 1.09636 1.02762 1.70968 1.21589 0.98929 0.83809 0.95876 1.22034 1.01862 0.94405 0.98834 1.21383 1.00274 0.97114 0.81662 1.45607 1.57579 1.22314 1.10289 1.16960 0.78062 0.81513 0.85277 1.90777 1.52050 1.55406 1.44904 1.22592 1.11608 0.98353 0.94865 1.71937 1.21832 1.32760 1.05489 1.80968 1.42507 1.06870 1.14184 1.77075 1.38308 1.25400 1.10863 1.21176 0.86988 0.89849 0.88187 1.93845 1.66579 1.53804 1.50150 1.20831 0.89322 0.86149 0.79828 1.91081 1.15047 1.85291 1.47431 1.32760 0.61201 0.55438 1.17286 1.99999 1.63124 1.61205 1.99995 1.99917 1.40075 1.83329 1.95422 1.99922 1.76435 1.39354 1.97485 1.99921 1.76498 1.39212 1.97535 1.99917 1.39793 1.83494 1.95521 0.87708 0.87021 0.87392 0.90947 0.85141 0.87616 0.92029 0.93176 0.90442 0.74825 0.73826 0.73480 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 355. 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 0.03 -0.41 10.24 127.77 1.31 0.90 16 2 N -0.58 0.26 2.87 -846.75 -2.43 -2.18 16 3 C 0.12 0.73 5.41 86.38 0.47 1.20 16 4 C -0.13 -1.51 5.65 30.59 0.17 -1.34 16 5 C 0.12 2.75 5.67 86.38 0.49 3.24 16 6 N -0.70 -22.76 5.55 -466.28 -2.59 -25.34 16 7 C 0.60 28.85 7.81 86.69 0.68 29.53 16 8 O -0.56 -31.82 15.72 13.48 0.21 -31.61 16 9 C -0.09 -4.48 6.69 41.98 0.28 -4.20 16 10 N -0.47 -20.12 10.83 -77.90 -0.84 -20.96 16 11 S 0.52 21.17 24.20 -56.49 -1.37 19.81 16 12 N -0.64 -36.83 12.18 -177.23 -2.16 -38.99 16 13 C 0.35 22.62 8.19 85.12 0.70 23.32 16 14 O -0.73 -55.81 17.64 -73.64 -1.30 -57.11 16 15 C 0.45 2.86 7.00 87.66 0.61 3.48 16 16 O -0.51 -10.87 12.04 -3.04 -0.04 -10.91 16 17 C 0.38 -0.54 4.02 71.24 0.29 -0.26 16 18 F -0.24 -9.12 16.66 44.97 0.75 -8.37 16 19 F -0.19 -3.86 15.87 44.97 0.71 -3.14 16 20 F -0.13 -3.78 13.71 44.97 0.62 -3.16 16 21 F -0.13 -3.65 13.71 44.97 0.62 -3.03 16 22 F -0.19 -3.96 15.88 44.97 0.71 -3.25 16 23 H 0.10 -1.64 8.14 -2.39 -0.02 -1.66 16 24 H 0.11 -2.23 6.44 -2.38 -0.02 -2.24 16 25 H 0.11 -1.29 8.07 -2.39 -0.02 -1.31 16 26 H 0.07 0.91 7.42 -2.39 -0.02 0.89 16 27 H 0.13 0.05 8.07 -2.39 -0.02 0.03 16 28 H 0.11 0.62 8.14 -2.39 -0.02 0.60 16 29 H 0.06 0.96 8.14 -2.39 -0.02 0.94 16 30 H 0.05 1.38 8.14 -2.39 -0.02 1.36 16 31 H 0.08 1.70 8.14 -2.39 -0.02 1.68 16 32 H 0.41 11.35 7.96 -92.71 -0.74 10.62 16 33 H 0.25 -3.41 6.90 -2.39 -0.02 -3.43 16 34 H 0.25 -3.61 7.61 -2.39 -0.02 -3.63 16 Total: -1.00 -125.47 330.74 -3.05 -128.52 By element: Atomic # 1 Polarization: 4.79 SS G_CDS: -0.94 Total: 3.85 kcal Atomic # 6 Polarization: 50.89 SS G_CDS: 4.99 Total: 55.88 kcal Atomic # 7 Polarization: -79.45 SS G_CDS: -8.02 Total: -87.48 kcal Atomic # 8 Polarization: -98.51 SS G_CDS: -1.12 Total: -99.63 kcal Atomic # 9 Polarization: -24.36 SS G_CDS: 3.41 Total: -20.95 kcal Atomic # 16 Polarization: 21.17 SS G_CDS: -1.37 Total: 19.81 kcal Total: -125.47 -3.05 -128.52 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. REAL300032587851.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 351.856 kcal (2) G-P(sol) polarization free energy of solvation -125.470 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 226.386 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.053 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -128.523 kcal (6) G-S(sol) free energy of system = (1) + (5) 223.333 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.73 seconds