Wall clock time and date at job start Wed Jan 15 2020 13:12:12 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 1.53006 * 1 3 3 C 1.52999 * 109.46623 * 2 1 4 4 C 1.53006 * 109.46997 * 179.97438 * 3 2 1 5 5 C 1.52993 * 109.47481 * 180.02562 * 4 3 2 6 6 H 1.08997 * 109.47221 * 54.99366 * 5 4 3 7 7 N 1.46503 * 109.46797 * 294.99890 * 5 4 3 8 8 S 1.65603 * 120.00078 * 144.99774 * 7 5 4 9 9 O 1.42097 * 106.40268 * 178.53865 * 8 7 5 10 10 O 1.42102 * 106.40369 * 311.46277 * 8 7 5 11 11 C 1.76205 * 107.21744 * 64.99791 * 8 7 5 12 12 C 1.38225 * 120.00296 * 270.27810 * 11 8 7 13 13 C 1.38241 * 120.00212 * 180.02562 * 12 11 8 14 14 C 1.38234 * 119.99802 * 359.97438 * 13 12 11 15 Xx 1.80993 * 119.99946 * 179.97438 * 14 13 12 16 15 F 9.99943 * 150.74673 * 188.31306 * 4 1 2 17 16 F 1.60999 * 90.00214 * 134.99807 * 15 14 13 18 17 F 1.60999 * 90.00259 * 314.99637 * 15 14 13 19 18 F 1.60999 * 90.00052 * 225.00062 * 15 14 13 20 19 F 1.61000 * 90.00214 * 44.99636 * 15 14 13 21 20 C 1.38239 * 119.99972 * 359.95464 * 14 13 12 22 21 C 1.38230 * 120.00058 * 359.85977 * 21 14 13 23 22 C 1.50699 * 109.47641 * 175.00194 * 5 4 3 24 23 O 1.21922 * 120.00214 * 89.99081 * 23 5 4 25 24 O 1.21925 * 119.99501 * 270.00211 * 23 5 4 26 25 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 27 26 H 1.08993 * 109.46955 * 300.00075 * 1 2 3 28 27 H 1.09000 * 109.47050 * 59.99904 * 1 2 3 29 28 H 1.09000 * 109.47050 * 120.00096 * 2 1 3 30 29 H 1.09001 * 109.46801 * 240.00208 * 2 1 3 31 30 H 1.09000 * 109.47486 * 299.99829 * 3 2 1 32 31 H 1.09001 * 109.47362 * 60.00551 * 3 2 1 33 32 H 1.09000 * 109.46866 * 300.00212 * 4 3 2 34 33 H 1.08996 * 109.47261 * 59.99820 * 4 3 2 35 34 H 0.96996 * 120.00300 * 324.99666 * 7 5 4 36 35 H 1.08002 * 120.00167 * 359.97152 * 12 11 8 37 36 H 1.08001 * 119.99957 * 179.97438 * 13 12 11 38 37 H 1.07999 * 119.99809 * 180.02562 * 21 14 13 39 38 H 1.07996 * 120.00214 * 179.97438 * 22 21 14 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 1.5301 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 6 3.5700 1.4426 0.0006 5 6 4.0800 2.8851 0.0013 6 1 3.6449 3.4239 0.8430 7 7 3.6929 3.5404 -1.2505 8 16 3.2961 5.1481 -1.2553 9 8 3.0060 5.4858 -2.6047 10 8 2.3734 5.3369 -0.1912 11 6 4.7487 6.0451 -0.8191 12 6 5.0184 6.3206 0.5083 13 6 6.1577 7.0248 0.8504 14 6 7.0275 7.4530 -0.1349 15 9 9.8472 9.1939 0.7106 16 9 9.3829 7.4710 -0.7005 17 9 7.6549 9.2803 1.3264 18 9 8.2261 9.4246 -0.8728 19 9 8.8117 7.3268 1.4988 20 6 6.7585 7.1762 -1.4623 21 6 5.6213 6.4687 -1.8041 22 6 5.5818 2.8870 0.1257 23 8 6.2766 2.8572 -0.8758 24 8 6.1021 2.9180 1.2279 25 1 -0.3633 -1.0277 -0.0005 26 1 -0.3633 0.5138 0.8899 27 1 -0.3633 0.5138 -0.8900 28 1 1.8934 -0.5138 0.8900 29 1 1.8933 -0.5138 -0.8900 30 1 1.6766 1.9564 -0.8900 31 1 1.6767 1.9563 0.8900 32 1 3.9329 0.9289 0.8909 33 1 3.9338 0.9287 -0.8891 34 1 3.6691 3.0325 -2.0766 35 1 4.3386 5.9865 1.2781 36 1 6.3682 7.2404 1.8876 37 1 7.4384 7.5104 -2.2321 38 1 5.4109 6.2528 -2.8411 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 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 REAL300010978597.mol2 39 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 13:12:12 Heat of formation + Delta-G solvation = 181.783871 kcal Electronic energy + Delta-G solvation = -34512.486958 eV Core-core repulsion = 28684.623277 eV Total energy + Delta-G solvation = -5827.863681 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 39.26 seconds Orbital eigenvalues (eV) -42.87007 -42.74964 -42.58499 -42.51095 -42.24542 -40.06527 -38.16956 -37.28267 -35.97150 -35.78556 -33.92302 -32.49579 -32.08097 -31.77563 -30.07709 -26.03800 -23.73233 -23.42391 -22.22593 -20.76917 -19.79130 -18.51305 -18.36030 -17.47134 -16.49094 -15.76340 -15.58978 -15.28767 -15.22345 -14.65077 -14.51390 -14.41590 -14.24232 -13.79954 -13.63180 -13.47927 -13.24715 -13.07868 -12.98657 -12.96517 -12.84441 -12.72208 -12.62039 -12.51947 -12.47040 -12.37213 -12.26169 -12.21065 -12.17870 -12.05290 -11.98631 -11.94954 -11.46300 -11.23619 -10.94881 -10.86809 -10.84271 -10.45367 -10.36835 -10.36072 -10.30855 -9.93798 -9.92913 -9.84517 -7.96190 -7.83309 -7.19225 -3.77018 -3.27760 -2.32257 -0.23573 0.36587 0.38843 2.46373 2.98122 3.58356 3.64398 3.77184 3.93592 4.37304 4.64451 4.71292 4.81324 4.87440 5.07501 5.12979 5.15645 5.19682 5.21998 5.40313 5.50921 5.67814 5.70694 5.78566 5.83020 5.89471 5.91239 6.10793 6.23315 6.24379 6.32457 6.39772 6.62118 6.67397 7.29210 10.20282 10.56871 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.017102 B = 0.003266 C = 0.003032 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1636.867077 B = 8571.135867 C = 9231.451993 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.152 4.152 2 C -0.126 4.126 3 C -0.122 4.122 4 C -0.103 4.103 5 C 0.072 3.928 6 H 0.086 0.914 7 N -1.075 6.075 8 S 2.701 3.299 9 O -0.956 6.956 10 O -0.946 6.946 11 C -0.666 4.666 12 C 0.049 3.951 13 C -0.125 4.125 14 C 0.423 3.577 15 F -0.147 7.147 16 F -0.156 7.156 17 F -0.182 7.182 18 F -0.186 7.186 19 F -0.143 7.143 20 C -0.132 4.132 21 C 0.048 3.952 22 C 0.478 3.522 23 O -0.679 6.679 24 O -0.687 6.687 25 H 0.049 0.951 26 H 0.053 0.947 27 H 0.052 0.948 28 H 0.061 0.939 29 H 0.060 0.940 30 H 0.061 0.939 31 H 0.063 0.937 32 H 0.076 0.924 33 H 0.068 0.932 34 H 0.420 0.580 35 H 0.190 0.810 36 H 0.191 0.809 37 H 0.190 0.810 38 H 0.191 0.809 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.930 1.676 -3.621 11.636 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 -0.209 4.209 2 C -0.163 4.163 3 C -0.159 4.159 4 C -0.143 4.143 5 C -0.037 4.037 6 H 0.104 0.896 7 N -0.838 5.838 8 S 2.784 3.216 9 O -0.946 6.946 10 O -0.936 6.936 11 C -0.747 4.747 12 C 0.030 3.970 13 C -0.143 4.143 14 C 0.417 3.583 15 F -0.147 7.147 16 F -0.154 7.154 17 F -0.181 7.181 18 F -0.184 7.184 19 F -0.141 7.141 20 C -0.150 4.150 21 C 0.029 3.971 22 C 0.311 3.689 23 O -0.594 6.594 24 O -0.602 6.602 25 H 0.068 0.932 26 H 0.072 0.928 27 H 0.071 0.929 28 H 0.079 0.921 29 H 0.078 0.922 30 H 0.079 0.921 31 H 0.082 0.918 32 H 0.094 0.906 33 H 0.086 0.914 34 H 0.256 0.744 35 H 0.207 0.793 36 H 0.208 0.792 37 H 0.207 0.793 38 H 0.208 0.792 Dipole moment (debyes) X Y Z Total from point charges -11.287 2.146 -3.580 12.034 hybrid contribution 1.843 0.502 0.257 1.927 sum -9.445 2.647 -3.324 10.357 Atomic orbital electron populations 1.21782 0.96272 1.01121 1.01763 1.21552 0.95429 0.97384 1.01971 1.21695 0.95731 0.96235 1.02263 1.21532 0.94497 0.95164 1.03080 1.22705 1.03140 0.94779 0.83090 0.89573 1.55010 1.85372 1.25746 1.17680 1.01960 0.73184 0.72851 0.73611 1.93594 1.83056 1.83337 1.34573 1.93615 1.57265 1.85517 1.57207 1.31962 1.25243 1.16553 1.00918 1.21209 0.91270 0.88814 0.95662 1.21967 0.90329 0.98612 1.03418 1.27217 0.54653 0.84992 0.91451 1.99999 1.87713 1.27107 1.99845 1.99922 1.88797 1.32913 1.93788 1.99920 1.62066 1.59381 1.96685 1.99919 1.74383 1.56177 1.87950 1.99924 1.95745 1.26475 1.91982 1.21951 0.98907 1.00528 0.93578 1.21123 0.86327 0.88549 1.01056 1.18564 0.86118 0.77498 0.86737 1.90658 1.64384 1.61246 1.43111 1.90718 1.74871 1.62077 1.32565 0.93161 0.92788 0.92881 0.92057 0.92154 0.92066 0.91777 0.90551 0.91354 0.74447 0.79261 0.79169 0.79253 0.79219 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 792. 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 -1.48 9.91 37.16 0.37 -1.11 16 2 C -0.13 -1.41 5.93 -26.73 -0.16 -1.57 16 3 C -0.12 -1.60 5.10 -26.73 -0.14 -1.74 16 4 C -0.10 -1.70 4.80 -26.73 -0.13 -1.83 16 5 C 0.07 1.35 2.77 -69.08 -0.19 1.16 16 6 H 0.09 1.54 7.50 -51.93 -0.39 1.15 16 7 N -1.07 -16.79 4.59 -5.88 -0.03 -16.82 16 8 S 2.70 38.15 5.72 -107.50 -0.61 37.54 16 9 O -0.96 -13.91 17.28 -57.17 -0.99 -14.90 16 10 O -0.95 -14.39 16.63 -57.17 -0.95 -15.35 16 11 C -0.67 -9.23 5.94 -39.58 -0.24 -9.46 16 12 C 0.05 0.66 9.52 -39.59 -0.38 0.28 16 13 C -0.13 -1.76 8.62 -39.58 -0.34 -2.10 16 14 C 0.42 6.62 4.82 -39.58 -0.19 6.42 16 15 F -0.15 -3.30 16.66 2.25 0.04 -3.26 16 16 F -0.16 -3.21 15.30 2.25 0.03 -3.17 16 17 F -0.18 -3.50 15.32 2.25 0.03 -3.46 16 18 F -0.19 -3.53 15.32 2.25 0.03 -3.49 16 19 F -0.14 -3.02 15.31 2.25 0.03 -2.98 16 20 C -0.13 -1.72 8.62 -39.58 -0.34 -2.06 16 21 C 0.05 0.59 9.52 -39.58 -0.38 0.21 16 22 C 0.48 12.39 7.23 36.01 0.26 12.65 16 23 O -0.68 -19.40 17.59 -20.23 -0.36 -19.75 16 24 O -0.69 -20.53 18.00 -20.23 -0.36 -20.90 16 25 H 0.05 0.43 8.14 -51.93 -0.42 0.01 16 26 H 0.05 0.51 8.14 -51.93 -0.42 0.09 16 27 H 0.05 0.49 8.14 -51.93 -0.42 0.07 16 28 H 0.06 0.68 8.14 -51.93 -0.42 0.26 16 29 H 0.06 0.66 8.14 -51.93 -0.42 0.23 16 30 H 0.06 0.76 7.75 -51.93 -0.40 0.36 16 31 H 0.06 0.84 8.14 -51.93 -0.42 0.42 16 32 H 0.08 1.32 8.14 -51.93 -0.42 0.90 16 33 H 0.07 1.11 8.14 -51.93 -0.42 0.69 16 34 H 0.42 5.80 8.84 -34.47 -0.30 5.49 16 35 H 0.19 2.14 7.62 -52.49 -0.40 1.74 16 36 H 0.19 2.35 7.40 -52.49 -0.39 1.96 16 37 H 0.19 2.06 7.40 -52.49 -0.39 1.67 16 38 H 0.19 1.72 7.61 -52.49 -0.40 1.32 16 LS Contribution 359.76 15.07 5.42 5.42 Total: -1.00 -38.31 359.76 -5.61 -43.92 By element: Atomic # 1 Polarization: 22.41 SS G_CDS: -6.06 Total: 16.35 kcal Atomic # 6 Polarization: 2.71 SS G_CDS: -1.85 Total: 0.86 kcal Atomic # 7 Polarization: -16.79 SS G_CDS: -0.03 Total: -16.82 kcal Atomic # 8 Polarization: -68.24 SS G_CDS: -2.66 Total: -70.90 kcal Atomic # 9 Polarization: -16.55 SS G_CDS: 0.18 Total: -16.38 kcal Atomic # 16 Polarization: 38.15 SS G_CDS: -0.61 Total: 37.54 kcal Total LS contribution 5.42 Total: 5.42 kcal Total: -38.31 -5.61 -43.92 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. REAL300010978597.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 225.703 kcal (2) G-P(sol) polarization free energy of solvation -38.313 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 187.391 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.607 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.919 kcal (6) G-S(sol) free energy of system = (1) + (5) 181.784 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 39.26 seconds