Wall clock time and date at job start Thu Jan 16 2020 20:42:52 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 O 2 2 C 1.21920 * 1 3 3 O 1.21914 * 120.00480 * 2 1 4 4 C 1.50698 * 119.99408 * 179.71949 * 2 1 3 5 5 N 1.46500 * 112.85018 * 198.90102 * 4 2 1 6 6 S 1.65609 * 119.99924 * 59.29793 * 5 4 2 7 7 O 1.42094 * 106.39967 * 179.10597 * 6 5 4 8 8 O 1.42095 * 106.39782 * 312.02783 * 6 5 4 9 9 C 1.76197 * 107.21483 * 65.56586 * 6 5 4 10 10 C 1.38234 * 120.00106 * 270.27275 * 9 6 5 11 11 C 1.38235 * 120.00343 * 180.02562 * 10 9 6 12 12 C 1.38235 * 119.99783 * 359.97438 * 11 10 9 13 Xx 1.80996 * 120.00141 * 179.97438 * 12 11 10 14 13 F 9.28655 * 88.39150 * 128.46914 * 2 1 3 15 14 F 1.60997 * 90.00190 * 134.99544 * 13 12 11 16 15 F 1.60997 * 89.99810 * 314.99544 * 13 12 11 17 16 F 1.60998 * 90.00167 * 224.99492 * 13 12 11 18 17 F 1.61000 * 90.00032 * 44.99780 * 13 12 11 19 18 C 1.38237 * 119.99964 * 359.94985 * 12 11 10 20 19 C 1.38235 * 120.00025 * 359.86254 * 19 12 11 21 20 C 1.53781 * 113.62116 * 330.21228 * 4 2 1 22 21 C 1.53773 * 87.08450 * 139.97728 * 21 4 2 23 22 O 1.42901 * 113.61562 * 220.01392 * 22 21 4 24 23 C 1.53775 * 87.08300 * 334.56972 * 22 21 4 25 24 H 0.97000 * 120.00608 * 239.29676 * 5 4 2 26 25 H 1.07996 * 119.99974 * 359.97438 * 10 9 6 27 26 H 1.07992 * 120.00493 * 179.97438 * 11 10 9 28 27 H 1.08004 * 120.00171 * 180.02562 * 19 12 11 29 28 H 1.07997 * 119.99968 * 179.97438 * 20 19 12 30 29 H 1.09002 * 113.61178 * 254.53168 * 21 4 2 31 30 H 1.09003 * 113.61078 * 25.42292 * 21 4 2 32 31 H 1.09003 * 113.61383 * 89.20572 * 22 21 4 33 32 H 0.96705 * 113.99700 * 179.97438 * 23 22 21 34 33 H 1.09000 * 113.61633 * 270.88129 * 24 22 21 35 34 H 1.09003 * 113.61915 * 139.98137 * 24 22 21 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9726 -1.3051 0.0064 5 7 3.3631 -1.1572 0.4430 6 16 3.6988 -0.5482 1.9460 7 8 5.1140 -0.5508 2.0731 8 8 2.9076 0.6233 2.0900 9 6 3.0911 -1.7072 3.1259 10 6 1.7942 -1.6028 3.5926 11 6 1.3176 -2.5118 4.5187 12 6 2.1378 -3.5254 4.9776 13 9 0.9585 -5.7748 7.2680 14 9 2.1613 -5.9202 5.3416 15 9 0.8668 -3.5101 7.0397 16 9 2.8798 -4.5740 7.0314 17 9 0.1483 -4.8564 5.3499 18 6 3.4343 -3.6307 4.5097 19 6 3.9096 -2.7241 3.5807 20 6 1.2215 -2.4467 0.7119 21 6 1.7277 -3.3680 -0.4104 22 8 0.7541 -4.3137 -0.8574 23 6 1.8176 -2.1123 -1.2934 24 1 4.0873 -1.4159 -0.1482 25 1 1.1535 -0.8107 3.2344 26 1 0.3045 -2.4300 4.8836 27 1 4.0751 -4.4229 4.8679 28 1 4.9227 -2.8061 3.2155 29 1 1.6247 -2.6929 1.6943 30 1 0.1390 -2.3192 0.7175 31 1 2.6946 -3.8243 -0.1980 32 1 1.0666 -4.8958 -1.5636 33 1 0.8981 -1.8934 -1.8363 34 1 2.7020 -2.0886 -1.9302 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300017445864.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 20:42:52 Heat of formation + Delta-G solvation = 201.976450 kcal Electronic energy + Delta-G solvation = -35112.370551 eV Core-core repulsion = 29149.549392 eV Total energy + Delta-G solvation = -5962.821159 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 364.051 amu Computer time = 20.66 seconds Orbital eigenvalues (eV) -43.75761 -43.32563 -42.79147 -42.60800 -42.17032 -40.39732 -39.62105 -37.09911 -36.54313 -35.57174 -34.95426 -32.65480 -32.29633 -31.95233 -31.40054 -25.62610 -24.54827 -23.84332 -23.54087 -19.99436 -19.79324 -18.96646 -17.77355 -17.34607 -17.05386 -16.52939 -15.75268 -15.62474 -15.41021 -14.87927 -14.72507 -14.58594 -14.43516 -14.09710 -13.99437 -13.90783 -13.64285 -13.43917 -13.19491 -13.06245 -12.96807 -12.74170 -12.66335 -12.58851 -12.50356 -12.36645 -12.26104 -12.15820 -12.12926 -11.96770 -11.84836 -11.67694 -11.52122 -11.45816 -11.24326 -10.79372 -10.70217 -10.37917 -10.26333 -10.08316 -9.93361 -9.79943 -9.48892 -7.69989 -7.53283 -7.09398 -4.30374 -3.53637 -2.48816 -0.43596 0.13258 0.43402 2.25344 3.13409 3.41597 3.60298 3.75374 3.88323 4.17321 4.37772 4.57976 4.59329 4.64729 4.80966 4.88626 4.96691 4.98435 4.99444 5.09426 5.29999 5.52653 5.68496 5.81001 5.83410 6.18124 6.24339 6.35055 6.39647 6.78175 7.26848 7.80550 10.42707 10.80267 Molecular weight = 364.05amu Principal moments of inertia in cm(-1) A = 0.012846 B = 0.004265 C = 0.003826 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2179.187298 B = 6563.205056 C = 7316.697396 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.684 6.684 2 C 0.496 3.504 3 O -0.648 6.648 4 C 0.073 3.927 5 N -1.068 6.068 6 S 2.688 3.312 7 O -0.961 6.961 8 O -0.881 6.881 9 C -0.671 4.671 10 C 0.041 3.959 11 C -0.123 4.123 12 C 0.365 3.635 13 F -0.112 7.112 14 F -0.177 7.177 15 F -0.063 7.063 16 F -0.130 7.130 17 F -0.261 7.261 18 C -0.128 4.128 19 C 0.027 3.973 20 C -0.134 4.134 21 C 0.077 3.923 22 O -0.557 6.557 23 C -0.138 4.138 24 H 0.412 0.588 25 H 0.197 0.803 26 H 0.188 0.812 27 H 0.185 0.815 28 H 0.189 0.811 29 H 0.058 0.942 30 H 0.119 0.881 31 H 0.076 0.924 32 H 0.371 0.629 33 H 0.105 0.895 34 H 0.069 0.931 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.809 -8.908 4.047 13.166 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 O -0.599 6.599 2 C 0.327 3.673 3 O -0.560 6.560 4 C -0.018 4.018 5 N -0.829 5.829 6 S 2.768 3.232 7 O -0.951 6.951 8 O -0.871 6.871 9 C -0.749 4.749 10 C 0.023 3.977 11 C -0.141 4.141 12 C 0.357 3.643 13 F -0.112 7.112 14 F -0.175 7.175 15 F -0.062 7.062 16 F -0.127 7.127 17 F -0.257 7.257 18 C -0.146 4.146 19 C 0.009 3.991 20 C -0.173 4.173 21 C 0.018 3.982 22 O -0.361 6.361 23 C -0.178 4.178 24 H 0.247 0.753 25 H 0.214 0.786 26 H 0.205 0.795 27 H 0.202 0.798 28 H 0.206 0.794 29 H 0.076 0.924 30 H 0.137 0.863 31 H 0.094 0.906 32 H 0.217 0.783 33 H 0.123 0.877 34 H 0.088 0.912 Dipole moment (debyes) X Y Z Total from point charges 8.469 -7.428 4.868 12.272 hybrid contribution 0.101 -2.497 0.373 2.527 sum 8.571 -9.925 5.240 14.122 Atomic orbital electron populations 1.90691 1.16801 1.89146 1.63275 1.17923 0.86218 0.85117 0.78036 1.90729 1.73482 1.32450 1.59317 1.23166 0.80254 1.01699 0.96692 1.54845 1.13273 1.83502 1.31246 1.02799 0.73588 0.73955 0.72902 1.93579 1.28602 1.86539 1.86400 1.93821 1.69566 1.39349 1.84320 1.32520 1.03838 1.17820 1.20749 1.21528 0.93569 0.94372 0.88240 1.22057 1.04250 0.91092 0.96714 1.27556 0.88411 0.71196 0.77163 1.99975 1.97366 1.83694 1.30160 1.99916 1.53012 1.82458 1.82124 1.99931 1.54842 1.53083 1.98339 1.99939 1.48340 1.66948 1.97507 1.99939 1.50946 1.98564 1.76219 1.21834 0.92725 1.02946 0.97140 1.21226 1.00365 0.88033 0.89501 1.23667 1.04054 0.93715 0.95852 1.23474 0.91217 0.87347 0.96184 1.86598 1.41282 1.50503 1.57731 1.23629 1.03301 0.94931 0.95924 0.75339 0.78643 0.79466 0.79843 0.79441 0.92369 0.86303 0.90599 0.78254 0.87671 0.91229 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 458. 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 O -0.68 -21.26 17.06 -20.23 -0.35 -21.61 16 2 C 0.50 13.78 6.43 36.00 0.23 14.02 16 3 O -0.65 -20.24 15.21 -27.60 -0.42 -20.66 16 4 C 0.07 1.43 1.28 -132.16 -0.17 1.26 16 5 N -1.07 -16.97 5.38 0.26 0.00 -16.97 16 6 S 2.69 42.41 5.72 -107.50 -0.61 41.79 16 7 O -0.96 -14.86 17.28 -57.17 -0.99 -15.85 16 8 O -0.88 -18.84 13.75 -66.69 -0.92 -19.76 16 9 C -0.67 -7.90 4.38 -39.58 -0.17 -8.08 16 10 C 0.04 0.49 7.24 -39.58 -0.29 0.21 16 11 C -0.12 -1.37 8.62 -39.58 -0.34 -1.71 16 12 C 0.37 4.34 4.82 -39.58 -0.19 4.15 16 13 F -0.11 -2.12 16.66 2.25 0.04 -2.08 16 14 F -0.18 -2.98 15.31 2.25 0.03 -2.94 16 15 F -0.06 -0.97 15.32 2.25 0.03 -0.93 16 16 F -0.13 -1.93 15.32 2.25 0.03 -1.89 16 17 F -0.26 -4.79 15.31 2.25 0.03 -4.76 16 18 C -0.13 -1.16 8.62 -39.58 -0.34 -1.50 16 19 C 0.03 0.23 9.52 -39.58 -0.38 -0.15 16 20 C -0.13 -2.30 6.60 -25.92 -0.17 -2.47 16 21 C 0.08 1.10 5.12 -25.93 -0.13 0.97 16 22 O -0.56 -7.98 13.67 -35.23 -0.48 -8.46 16 23 C -0.14 -2.31 7.17 -25.92 -0.19 -2.49 16 24 H 0.41 5.10 8.76 -34.47 -0.30 4.80 16 25 H 0.20 2.53 7.62 -52.49 -0.40 2.13 16 26 H 0.19 1.88 7.40 -52.49 -0.39 1.49 16 27 H 0.18 1.27 7.40 -52.48 -0.39 0.88 16 28 H 0.19 1.02 7.61 -52.49 -0.40 0.62 16 29 H 0.06 0.82 4.11 -51.93 -0.21 0.61 16 30 H 0.12 2.38 7.44 -51.93 -0.39 1.99 16 31 H 0.08 0.85 8.14 -51.93 -0.42 0.43 16 32 H 0.37 3.38 9.12 45.56 0.42 3.79 16 33 H 0.10 1.99 8.09 -51.93 -0.42 1.57 16 34 H 0.07 0.96 8.09 -51.93 -0.42 0.54 16 LS Contribution 319.58 15.07 4.82 4.82 Total: -1.00 -42.01 319.58 -4.24 -46.24 By element: Atomic # 1 Polarization: 22.17 SS G_CDS: -3.33 Total: 18.85 kcal Atomic # 6 Polarization: 6.35 SS G_CDS: -2.14 Total: 4.21 kcal Atomic # 7 Polarization: -16.97 SS G_CDS: 0.00 Total: -16.97 kcal Atomic # 8 Polarization: -83.18 SS G_CDS: -3.15 Total: -86.33 kcal Atomic # 9 Polarization: -12.79 SS G_CDS: 0.18 Total: -12.61 kcal Atomic # 16 Polarization: 42.41 SS G_CDS: -0.61 Total: 41.79 kcal Total LS contribution 4.82 Total: 4.82 kcal Total: -42.01 -4.24 -46.24 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. REAL300017445864.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 248.221 kcal (2) G-P(sol) polarization free energy of solvation -42.007 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 206.214 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.237 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.245 kcal (6) G-S(sol) free energy of system = (1) + (5) 201.976 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 20.66 seconds