Wall clock time and date at job start Mon Jan 13 2020 20:37:58 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 1.21923 * 1 3 3 O 1.21917 * 120.00137 * 2 1 4 4 C 1.50696 * 119.99704 * 179.71615 * 2 1 3 5 5 C 1.53002 * 109.47462 * 354.12871 * 4 2 1 6 6 N 1.46491 * 112.84740 * 310.02915 * 5 4 2 7 7 S 1.65605 * 119.99968 * 293.49216 * 6 5 4 8 8 O 1.42104 * 106.40219 * 180.40702 * 7 6 5 9 9 O 1.42098 * 106.40230 * 313.32940 * 7 6 5 10 10 C 1.76198 * 107.21538 * 66.86989 * 7 6 5 11 11 C 1.38233 * 120.00055 * 262.70947 * 10 7 6 12 12 C 1.38238 * 120.00425 * 180.02562 * 11 10 7 13 13 C 1.38239 * 119.99666 * 359.97438 * 12 11 10 14 Xx 1.80996 * 119.99954 * 179.97438 * 13 12 11 15 14 F 6.83406 * 125.27335 * 41.41902 * 2 1 3 16 15 F 1.60994 * 89.99987 * 134.99865 * 14 13 12 17 16 F 1.61008 * 90.00187 * 315.00197 * 14 13 12 18 17 F 1.60996 * 89.99996 * 225.00330 * 14 13 12 19 18 F 1.61002 * 89.99849 * 44.99899 * 14 13 12 20 19 C 1.38230 * 120.00010 * 359.95843 * 13 12 11 21 20 C 1.38234 * 120.00257 * 82.43682 * 10 7 6 22 21 C 1.53781 * 113.61161 * 81.33136 * 5 4 2 23 22 C 1.53775 * 87.08147 * 139.98397 * 22 5 4 24 23 C 1.53776 * 87.08061 * 334.56613 * 23 22 5 25 24 H 1.09003 * 109.46787 * 114.12688 * 4 2 1 26 25 H 1.09005 * 109.47460 * 234.12842 * 4 2 1 27 26 H 0.97007 * 120.00519 * 113.49555 * 6 5 4 28 27 H 1.08001 * 120.00327 * 359.97438 * 11 10 7 29 28 H 1.07998 * 120.00285 * 179.97438 * 12 11 10 30 29 H 1.07998 * 120.00108 * 180.02562 * 20 13 12 31 30 H 1.08004 * 119.99858 * 0.20834 * 21 10 7 32 31 H 1.09006 * 113.61360 * 254.53041 * 22 5 4 33 32 H 1.09000 * 113.61681 * 25.43630 * 22 5 4 34 33 H 1.08999 * 113.61706 * 89.11660 * 23 22 5 35 34 H 1.09001 * 113.61796 * 220.01841 * 23 22 5 36 35 H 1.09003 * 113.61678 * 270.88088 * 24 23 22 37 36 H 1.09007 * 113.61831 * 139.98238 * 24 23 22 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 1.8288 1.0558 0.0000 4 6 1.9726 -1.3051 0.0065 5 6 0.9849 -2.4635 0.1598 6 7 0.0507 -2.2711 1.2716 7 16 0.6084 -2.2690 2.8309 8 8 -0.5267 -2.0723 3.6628 9 8 1.4737 -3.3900 2.9490 10 6 1.6189 -0.8382 3.0214 11 6 2.9922 -0.9409 2.9017 12 6 3.7850 0.1815 3.0518 13 6 3.2044 1.4068 3.3210 14 9 5.1657 4.1839 3.6911 15 9 3.2325 3.7148 2.5860 16 9 5.2526 2.0378 4.4502 17 9 3.3945 3.3009 4.8191 18 9 5.0906 2.4517 2.2171 19 6 1.8311 1.5098 3.4393 20 6 1.0379 0.3881 3.2851 21 6 0.3028 -2.8697 -1.1573 22 6 0.4643 -4.3288 -0.6994 23 6 1.6533 -3.8484 0.1493 24 1 2.5181 -1.4143 -0.9309 25 1 2.6759 -1.3146 0.8393 26 1 -0.8947 -2.1449 1.0945 27 1 3.4459 -1.8983 2.6918 28 1 4.8580 0.1011 2.9586 29 1 1.3774 2.4672 3.6492 30 1 -0.0351 0.4686 3.3776 31 1 -0.7359 -2.5469 -1.2287 32 1 0.8856 -2.6236 -2.0449 33 1 -0.3743 -4.6962 -0.1079 34 1 0.7477 -5.0096 -1.5022 35 1 2.6053 -3.8699 -0.3811 36 1 1.7049 -4.3157 1.1327 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 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 REAL300008297973.mol2 37 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 20:37:58 Heat of formation + Delta-G solvation = 236.493451 kcal Electronic energy + Delta-G solvation = -35565.909448 eV Core-core repulsion = 29767.729631 eV Total energy + Delta-G solvation = -5798.179817 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 11.41 seconds Orbital eigenvalues (eV) -43.03466 -42.91545 -42.39473 -42.19167 -41.85610 -39.99365 -39.40967 -37.22036 -36.72392 -35.89386 -32.62071 -32.11292 -31.94139 -31.59983 -28.88115 -25.42834 -23.55143 -23.24707 -22.87863 -19.85952 -19.24990 -18.14666 -17.83714 -17.37666 -16.30886 -15.52625 -15.46600 -15.21228 -14.94970 -14.69530 -14.38793 -14.23065 -13.94886 -13.79334 -13.75232 -13.48052 -13.36253 -13.05813 -12.81172 -12.72776 -12.59637 -12.49635 -12.33976 -12.32632 -12.16641 -12.05271 -11.97557 -11.94167 -11.88082 -11.76279 -11.60828 -11.51005 -11.36658 -11.10116 -10.92720 -10.59096 -10.56360 -10.46277 -9.99312 -9.80896 -9.56861 -9.48175 -9.05585 -7.73680 -7.63491 -7.17259 -3.65942 -3.30281 -2.01311 -0.01564 0.46784 0.58757 2.64863 3.02695 3.69809 3.83599 3.95487 4.12701 4.52759 4.68758 4.73816 4.92531 4.95055 5.06240 5.08036 5.18448 5.28743 5.32058 5.35069 5.57585 5.68203 5.88782 5.93529 6.00630 6.04751 6.23488 6.29845 6.33831 6.50306 6.64105 6.75439 6.80575 7.39333 10.40375 10.79568 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.015960 B = 0.004429 C = 0.004097 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1753.960080 B = 6320.702683 C = 6833.387568 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.685 6.685 2 C 0.492 3.508 3 O -0.694 6.694 4 C -0.213 4.213 5 C 0.177 3.823 6 N -1.054 6.054 7 S 2.704 3.296 8 O -0.955 6.955 9 O -0.950 6.950 10 C -0.669 4.669 11 C 0.033 3.967 12 C -0.131 4.131 13 C 0.438 3.562 14 F -0.035 7.035 15 F -0.171 7.171 16 F -0.272 7.272 17 F -0.212 7.212 18 F -0.107 7.107 19 C -0.119 4.119 20 C 0.059 3.941 21 C -0.115 4.115 22 C -0.141 4.141 23 C -0.169 4.169 24 H 0.077 0.923 25 H 0.057 0.943 26 H 0.426 0.574 27 H 0.188 0.812 28 H 0.183 0.817 29 H 0.183 0.817 30 H 0.184 0.816 31 H 0.077 0.923 32 H 0.086 0.914 33 H 0.078 0.922 34 H 0.064 0.936 35 H 0.088 0.912 36 H 0.098 0.902 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.075 -10.121 3.542 10.723 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 -0.600 6.600 2 C 0.327 3.673 3 O -0.610 6.610 4 C -0.254 4.254 5 C 0.088 3.912 6 N -0.815 5.815 7 S 2.788 3.212 8 O -0.946 6.946 9 O -0.940 6.940 10 C -0.751 4.751 11 C 0.015 3.985 12 C -0.149 4.149 13 C 0.432 3.568 14 F -0.034 7.034 15 F -0.168 7.168 16 F -0.270 7.270 17 F -0.211 7.211 18 F -0.106 7.106 19 C -0.137 4.137 20 C 0.040 3.960 21 C -0.154 4.154 22 C -0.179 4.179 23 C -0.208 4.208 24 H 0.095 0.905 25 H 0.075 0.925 26 H 0.263 0.737 27 H 0.205 0.795 28 H 0.200 0.800 29 H 0.200 0.800 30 H 0.201 0.799 31 H 0.095 0.905 32 H 0.104 0.896 33 H 0.096 0.904 34 H 0.082 0.918 35 H 0.107 0.893 36 H 0.116 0.884 Dipole moment (debyes) X Y Z Total from point charges -0.123 -10.371 4.236 11.204 hybrid contribution 1.113 1.876 -0.465 2.230 sum 0.990 -8.495 3.772 9.347 Atomic orbital electron populations 1.90598 1.17334 1.90249 1.61868 1.18049 0.86523 0.85719 0.77043 1.90712 1.74042 1.33988 1.62269 1.23497 0.99154 1.00859 1.01915 1.20774 0.89684 0.92969 0.87784 1.54640 1.17872 1.87685 1.21260 1.01862 0.73210 0.73352 0.72746 1.93601 1.48864 1.86357 1.65728 1.93554 1.68100 1.46249 1.86064 1.31815 1.09133 1.20756 1.13395 1.21044 0.90263 0.96410 0.90786 1.21770 1.05360 0.85263 1.02539 1.26924 0.74653 0.54819 1.00451 1.99963 1.52017 1.65557 1.85910 1.99928 1.45498 1.73949 1.97444 1.99922 1.95849 1.89399 1.41791 1.99914 1.57316 1.77414 1.86421 1.99950 1.58131 1.75353 1.77168 1.21783 0.87369 1.02739 1.01832 1.21000 1.00279 0.86287 0.88390 1.22995 1.01941 0.94427 0.96061 1.22846 0.98689 0.96809 0.99533 1.23788 0.98057 0.96149 1.02802 0.90462 0.92469 0.73653 0.79492 0.79999 0.79968 0.79877 0.90451 0.89598 0.90352 0.91759 0.89330 0.88364 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 232. 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 -18.56 15.67 -20.23 -0.32 -18.88 16 2 C 0.49 12.70 6.53 36.00 0.24 12.94 16 3 O -0.69 -20.96 18.00 -20.22 -0.36 -21.33 16 4 C -0.21 -4.15 4.62 -27.88 -0.13 -4.28 16 5 C 0.18 2.86 0.51 -131.01 -0.07 2.79 16 6 N -1.05 -16.45 4.13 1.19 0.00 -16.45 16 7 S 2.70 39.79 5.71 -107.50 -0.61 39.17 16 8 O -0.96 -15.38 17.49 -57.17 -1.00 -16.38 16 9 O -0.95 -13.83 14.24 -57.17 -0.81 -14.64 16 10 C -0.67 -10.11 3.92 -39.58 -0.16 -10.27 16 11 C 0.03 0.45 6.86 -39.58 -0.27 0.18 16 12 C -0.13 -1.95 8.62 -39.58 -0.34 -2.29 16 13 C 0.44 7.82 4.82 -39.58 -0.19 7.62 16 14 F -0.03 -0.76 16.66 2.25 0.04 -0.72 16 15 F -0.17 -3.92 15.31 2.25 0.03 -3.89 16 16 F -0.27 -5.63 15.32 2.25 0.03 -5.59 16 17 F -0.21 -4.43 15.32 2.25 0.03 -4.39 16 18 F -0.11 -2.30 15.31 2.25 0.03 -2.26 16 19 C -0.12 -1.97 8.62 -39.58 -0.34 -2.31 16 20 C 0.06 0.91 9.17 -39.58 -0.36 0.55 16 21 C -0.12 -1.71 7.17 -25.92 -0.19 -1.89 16 22 C -0.14 -1.70 7.99 -25.92 -0.21 -1.91 16 23 C -0.17 -2.23 7.09 -25.92 -0.18 -2.41 16 24 H 0.08 1.46 7.97 -51.93 -0.41 1.04 16 25 H 0.06 0.99 4.39 -51.93 -0.23 0.76 16 26 H 0.43 6.38 8.65 -34.47 -0.30 6.08 16 27 H 0.19 1.88 7.34 -52.49 -0.39 1.49 16 28 H 0.18 2.30 7.40 -52.49 -0.39 1.91 16 29 H 0.18 2.75 7.40 -52.49 -0.39 2.36 16 30 H 0.18 2.43 7.80 -52.48 -0.41 2.02 16 31 H 0.08 1.19 8.10 -51.93 -0.42 0.77 16 32 H 0.09 1.26 7.98 -51.93 -0.41 0.84 16 33 H 0.08 0.88 8.14 -51.93 -0.42 0.46 16 34 H 0.06 0.67 8.14 -51.93 -0.42 0.24 16 35 H 0.09 1.05 8.10 -51.93 -0.42 0.63 16 36 H 0.10 1.31 5.61 -51.93 -0.29 1.01 16 LS Contribution 326.09 15.07 4.91 4.91 Total: -1.00 -36.97 326.09 -5.12 -42.09 By element: Atomic # 1 Polarization: 24.53 SS G_CDS: -4.90 Total: 19.63 kcal Atomic # 6 Polarization: 0.93 SS G_CDS: -2.20 Total: -1.27 kcal Atomic # 7 Polarization: -16.45 SS G_CDS: 0.00 Total: -16.45 kcal Atomic # 8 Polarization: -68.73 SS G_CDS: -2.50 Total: -71.23 kcal Atomic # 9 Polarization: -17.03 SS G_CDS: 0.18 Total: -16.85 kcal Atomic # 16 Polarization: 39.79 SS G_CDS: -0.61 Total: 39.17 kcal Total LS contribution 4.91 Total: 4.91 kcal Total: -36.97 -5.12 -42.09 kcal The number of atoms in the molecule is 36 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. REAL300008297973.mol2 37 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 278.582 kcal (2) G-P(sol) polarization free energy of solvation -36.969 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 241.612 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.119 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.088 kcal (6) G-S(sol) free energy of system = (1) + (5) 236.493 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.41 seconds