Wall clock time and date at job start Mon Jan 13 2020 22:21:39 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 N 1.46500 * 109.46998 * 2 1 4 4 C 1.46503 * 120.00173 * 84.99744 * 3 2 1 5 5 C 1.50698 * 109.46677 * 85.00071 * 4 3 2 6 6 O 1.21920 * 120.00479 * 0.02562 * 5 4 3 7 7 O 1.21927 * 119.99284 * 180.02562 * 5 4 3 8 8 S 1.65597 * 120.00032 * 265.00099 * 3 2 1 9 9 O 1.42104 * 106.40474 * 203.53866 * 8 3 2 10 10 O 1.42097 * 106.40414 * 336.45916 * 8 3 2 11 11 C 1.76207 * 107.22048 * 89.99790 * 8 3 2 12 12 C 1.38211 * 119.99776 * 270.27286 * 11 8 3 13 13 C 1.38263 * 119.99766 * 179.97438 * 12 11 8 14 14 C 1.38220 * 119.99842 * 359.97438 * 13 12 11 15 15 C 1.38259 * 120.00059 * 359.97399 * 14 13 12 16 Xx 1.80996 * 119.99886 * 179.97438 * 15 14 13 17 16 F 8.59331 * 71.94263 * 351.20223 * 2 1 3 18 17 F 1.60998 * 90.00059 * 315.00428 * 16 15 14 19 18 F 1.61008 * 89.99757 * 134.99941 * 16 15 14 20 19 F 1.61008 * 90.00150 * 45.00178 * 16 15 14 21 20 F 1.60997 * 90.00005 * 224.99921 * 16 15 14 22 21 C 1.38212 * 119.99725 * 359.81547 * 15 14 13 23 22 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 24 23 H 1.08993 * 109.46955 * 300.00226 * 1 2 3 25 24 H 1.09000 * 109.47050 * 60.00054 * 1 2 3 26 25 H 1.09000 * 109.47050 * 119.99945 * 2 1 3 27 26 H 1.09001 * 109.46801 * 240.00058 * 2 1 3 28 27 H 1.08997 * 109.47379 * 205.00291 * 4 3 2 29 28 H 1.09003 * 109.46997 * 325.00062 * 4 3 2 30 29 H 1.07994 * 120.00379 * 359.97438 * 12 11 8 31 30 H 1.07997 * 120.00105 * 179.97438 * 13 12 11 32 31 H 1.07998 * 119.99926 * 179.97438 * 14 13 12 33 32 H 1.08008 * 119.99609 * 179.97438 * 22 15 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 7 2.0184 1.3812 0.0000 4 6 2.1582 2.1088 1.2639 5 6 3.4948 1.7889 1.8823 6 8 4.2597 1.0245 1.3193 7 8 3.8110 2.2946 2.9457 8 16 2.4122 2.1202 -1.4286 9 8 3.3284 3.1571 -1.1049 10 8 2.7096 1.0800 -2.3499 11 6 0.9554 2.9118 -2.0254 12 6 0.0850 2.2257 -2.8511 13 6 -1.0584 2.8466 -3.3189 14 6 -1.3310 4.1534 -2.9604 15 6 -0.4608 4.8394 -2.1335 16 9 -1.1336 8.0739 -1.2496 17 9 -1.2003 6.8893 -3.1914 18 9 -0.4349 6.2121 -0.1378 19 9 -2.3489 6.1507 -1.3695 20 9 0.7138 6.9508 -1.9597 21 6 0.6799 4.2171 -1.6624 22 1 -0.3633 -1.0277 -0.0005 23 1 -0.3633 0.5138 0.8899 24 1 -0.3633 0.5138 -0.8900 25 1 1.8934 -0.5138 0.8900 26 1 1.8933 -0.5138 -0.8900 27 1 2.0921 3.1803 1.0756 28 1 1.3617 1.8098 1.9453 29 1 0.2978 1.2045 -3.1308 30 1 -1.7384 2.3107 -3.9644 31 1 -2.2239 4.6386 -3.3261 32 1 1.3599 4.7532 -1.0168 RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300007725752.mol2 33 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 22:21:39 Heat of formation + Delta-G solvation = 212.875393 kcal Electronic energy + Delta-G solvation = -30821.182304 eV Core-core repulsion = 25305.742091 eV Total energy + Delta-G solvation = -5515.440213 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 336.051 amu Computer time = 16.49 seconds Orbital eigenvalues (eV) -43.10263 -42.92380 -42.88026 -42.73699 -42.52240 -40.49407 -37.62583 -37.29758 -35.78321 -35.60377 -32.62853 -32.24681 -32.00863 -30.49518 -26.22573 -24.42653 -23.52786 -22.54703 -19.30072 -18.69701 -17.88596 -17.25817 -16.81771 -16.76095 -15.72710 -15.28632 -14.70807 -14.53258 -14.30336 -14.19380 -13.90163 -13.85981 -13.47624 -13.40497 -13.34827 -13.20453 -13.12911 -13.08718 -12.95083 -12.83018 -12.59065 -12.55816 -12.53136 -12.42224 -12.28293 -12.09339 -12.01184 -11.96411 -11.73552 -11.48399 -11.08515 -10.87371 -10.79800 -10.59764 -10.53693 -10.42011 -10.07412 -9.31064 -7.71677 -7.58547 -7.02502 -4.01061 -3.51366 -2.62881 -0.53666 -0.19745 0.24283 2.07204 3.00918 3.18114 3.38831 3.71139 3.80754 3.91493 3.96839 4.49838 4.56164 4.77237 4.89065 4.93339 5.01064 5.22371 5.26509 5.29291 5.38910 5.55998 5.90999 6.14007 6.17456 6.33695 6.50781 6.62054 6.88213 10.46566 10.82594 Molecular weight = 336.05amu Principal moments of inertia in cm(-1) A = 0.014803 B = 0.005097 C = 0.004488 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1891.113257 B = 5492.017067 C = 6237.084358 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.176 4.176 2 C 0.113 3.887 3 N -0.951 5.951 4 C 0.050 3.950 5 C 0.485 3.515 6 O -0.682 6.682 7 O -0.693 6.693 8 S 2.682 3.318 9 O -0.920 6.920 10 O -0.939 6.939 11 C -0.627 4.627 12 C -0.009 4.009 13 C -0.083 4.083 14 C -0.065 4.065 15 C 0.355 3.645 16 F -0.131 7.131 17 F -0.184 7.184 18 F -0.150 7.150 19 F -0.185 7.185 20 F -0.152 7.152 21 C -0.015 4.015 22 H 0.070 0.930 23 H 0.062 0.938 24 H 0.045 0.955 25 H 0.094 0.906 26 H 0.090 0.910 27 H 0.080 0.920 28 H 0.081 0.919 29 H 0.182 0.818 30 H 0.186 0.814 31 H 0.190 0.810 32 H 0.197 0.803 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -16.152 -3.629 -14.816 22.217 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 -0.235 4.235 2 C -0.012 4.012 3 N -0.791 5.791 4 C -0.077 4.077 5 C 0.318 3.682 6 O -0.597 6.597 7 O -0.609 6.609 8 S 2.762 3.238 9 O -0.910 6.910 10 O -0.929 6.929 11 C -0.704 4.704 12 C -0.028 4.028 13 C -0.101 4.101 14 C -0.083 4.083 15 C 0.348 3.652 16 F -0.131 7.131 17 F -0.183 7.183 18 F -0.148 7.148 19 F -0.183 7.183 20 F -0.150 7.150 21 C -0.034 4.034 22 H 0.089 0.911 23 H 0.082 0.918 24 H 0.064 0.936 25 H 0.113 0.887 26 H 0.109 0.891 27 H 0.098 0.902 28 H 0.100 0.900 29 H 0.199 0.801 30 H 0.203 0.797 31 H 0.207 0.793 32 H 0.214 0.786 Dipole moment (debyes) X Y Z Total from point charges -15.025 -3.698 -15.057 21.590 hybrid contribution -1.546 1.867 0.293 2.442 sum -16.572 -1.831 -14.764 22.270 Atomic orbital electron populations 1.22349 0.96910 1.02405 1.01881 1.21361 0.92622 0.81822 1.05406 1.56886 1.80758 1.21300 1.20187 1.22940 1.05643 0.95270 0.83816 1.18435 0.84751 0.80940 0.84095 1.90632 1.54795 1.45006 1.69243 1.90690 1.79254 1.62311 1.28658 1.03079 0.73411 0.73958 0.73306 1.93662 1.56295 1.57998 1.83058 1.93568 1.81301 1.55085 1.62915 1.32851 1.26006 0.99696 1.11876 1.21662 0.90378 1.01560 0.89183 1.21671 0.98617 0.88934 1.00840 1.22170 1.00959 0.91900 0.93236 1.26846 0.96430 0.40980 1.00908 2.00000 1.76930 1.94282 1.41906 1.99919 1.93877 1.97504 1.26976 1.99923 1.96578 1.80998 1.37282 1.99920 1.61873 1.78978 1.77511 1.99922 1.52790 1.96759 1.65554 1.21587 0.93999 0.90813 0.96977 0.91116 0.91844 0.93578 0.88742 0.89141 0.90221 0.90044 0.80109 0.79720 0.79319 0.78608 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 445. 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 -0.18 -1.68 10.24 37.16 0.38 -1.30 16 2 C 0.11 1.62 6.39 -4.04 -0.03 1.59 16 3 N -0.95 -16.90 2.27 -115.66 -0.26 -17.17 16 4 C 0.05 1.10 5.91 -5.19 -0.03 1.07 16 5 C 0.48 14.88 8.12 36.00 0.29 15.17 16 6 O -0.68 -22.60 17.32 -20.23 -0.35 -22.95 16 7 O -0.69 -24.05 18.00 -20.23 -0.36 -24.41 16 8 S 2.68 43.98 5.64 -107.50 -0.61 43.37 16 9 O -0.92 -19.28 16.25 -57.17 -0.93 -20.21 16 10 O -0.94 -15.44 15.84 -57.17 -0.91 -16.35 16 11 C -0.63 -6.74 5.97 -39.58 -0.24 -6.98 16 12 C -0.01 -0.06 8.40 -39.58 -0.33 -0.39 16 13 C -0.08 -0.30 10.05 -39.58 -0.40 -0.69 16 14 C -0.07 -0.43 8.62 -39.58 -0.34 -0.77 16 15 C 0.36 4.06 4.82 -39.58 -0.19 3.87 16 16 F -0.13 -2.68 16.66 2.25 0.04 -2.64 16 17 F -0.18 -2.99 15.31 2.25 0.03 -2.96 16 18 F -0.15 -2.74 15.31 2.25 0.03 -2.71 16 19 F -0.18 -3.01 15.32 2.25 0.03 -2.97 16 20 F -0.15 -2.77 15.31 2.25 0.03 -2.74 16 21 C -0.02 -0.18 8.10 -39.58 -0.32 -0.51 16 22 H 0.07 0.53 8.14 -51.93 -0.42 0.11 16 23 H 0.06 0.64 8.14 -51.93 -0.42 0.22 16 24 H 0.05 0.32 6.98 -51.93 -0.36 -0.04 16 25 H 0.09 1.52 8.11 -51.93 -0.42 1.10 16 26 H 0.09 1.18 6.91 -51.93 -0.36 0.82 16 27 H 0.08 1.61 7.61 -51.93 -0.40 1.22 16 28 H 0.08 1.54 8.11 -51.93 -0.42 1.12 16 29 H 0.18 0.68 7.62 -52.49 -0.40 0.28 16 30 H 0.19 -0.19 8.06 -52.49 -0.42 -0.61 16 31 H 0.19 0.91 7.40 -52.49 -0.39 0.52 16 32 H 0.20 2.61 6.96 -52.48 -0.37 2.24 16 LS Contribution 313.90 15.07 4.73 4.73 Total: -1.00 -44.87 313.90 -4.10 -48.97 By element: Atomic # 1 Polarization: 11.36 SS G_CDS: -4.38 Total: 6.97 kcal Atomic # 6 Polarization: 12.26 SS G_CDS: -1.20 Total: 11.06 kcal Atomic # 7 Polarization: -16.90 SS G_CDS: -0.26 Total: -17.17 kcal Atomic # 8 Polarization: -81.37 SS G_CDS: -2.55 Total: -83.91 kcal Atomic # 9 Polarization: -14.20 SS G_CDS: 0.18 Total: -14.02 kcal Atomic # 16 Polarization: 43.98 SS G_CDS: -0.61 Total: 43.37 kcal Total LS contribution 4.73 Total: 4.73 kcal Total: -44.87 -4.10 -48.97 kcal The number of atoms in the molecule is 32 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. REAL300007725752.mol2 33 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 261.842 kcal (2) G-P(sol) polarization free energy of solvation -44.869 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 216.973 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.098 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.967 kcal (6) G-S(sol) free energy of system = (1) + (5) 212.875 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 16.49 seconds