Wall clock time and date at job start Thu Jan 16 2020 20:05:09 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 1.53005 * 115.54543 * 2 1 4 4 N 1.46494 * 109.47242 * 34.41767 * 3 2 1 5 5 S 1.65600 * 120.00045 * 214.99844 * 4 3 2 6 6 O 1.42102 * 106.40190 * 178.54136 * 5 4 3 7 7 O 1.42101 * 106.39960 * 311.46191 * 5 4 3 8 8 C 1.76202 * 107.21698 * 64.99812 * 5 4 3 9 9 C 1.38229 * 120.00289 * 270.27168 * 8 5 4 10 10 C 1.38230 * 120.00239 * 180.02562 * 9 8 5 11 11 C 1.38241 * 119.99936 * 359.97438 * 10 9 8 12 Xx 1.80997 * 120.00065 * 179.97438 * 11 10 9 13 12 F 8.78771 * 63.32231 * 301.12439 * 2 1 3 14 13 F 1.60997 * 90.00012 * 134.99963 * 12 11 10 15 14 F 1.61005 * 90.00110 * 315.00380 * 12 11 10 16 15 F 1.60998 * 90.00336 * 225.00429 * 12 11 10 17 16 F 1.61004 * 89.99947 * 45.00420 * 12 11 10 18 17 C 1.38231 * 119.99701 * 359.95975 * 11 10 9 19 18 C 1.38229 * 120.00189 * 359.85550 * 18 11 10 20 19 C 1.50696 * 109.46660 * 154.41918 * 3 2 1 21 20 O 1.21926 * 120.00538 * 69.99741 * 20 3 2 22 21 O 1.21927 * 119.99725 * 249.99662 * 20 3 2 23 22 C 1.52994 * 117.50121 * 145.70906 * 2 1 3 24 23 C 1.52999 * 60.00325 * 107.48712 * 23 2 1 25 24 H 1.09001 * 109.47002 * 205.66751 * 1 2 3 26 25 H 1.08993 * 109.46955 * 325.67188 * 1 2 3 27 26 H 1.09000 * 109.47050 * 85.67017 * 1 2 3 28 27 H 1.08996 * 109.46831 * 274.41400 * 3 2 1 29 28 H 0.97003 * 119.99994 * 35.00157 * 4 3 2 30 29 H 1.07998 * 119.99962 * 359.97438 * 9 8 5 31 30 H 1.07998 * 119.99979 * 179.97438 * 10 9 8 32 31 H 1.08004 * 119.99757 * 180.02562 * 18 11 10 33 32 H 1.08003 * 120.00171 * 180.02562 * 19 18 11 34 33 H 1.09000 * 117.50003 * 214.98206 * 23 2 1 35 34 H 1.09002 * 117.49910 * 359.97438 * 23 2 1 36 35 H 1.08991 * 117.50103 * 252.51377 * 24 23 2 37 36 H 1.08997 * 117.49470 * 107.48180 * 24 23 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 6 1.5301 0.0000 0.0000 3 6 2.1899 1.3805 0.0000 4 7 1.3725 2.3124 0.7807 5 16 1.2601 3.8997 0.3220 6 8 0.3807 4.5235 1.2476 7 8 2.5894 4.3456 0.0911 8 6 0.4452 3.9348 -1.2399 9 6 1.1829 3.8577 -2.4063 10 6 0.5436 3.8858 -3.6316 11 6 -0.8336 3.9904 -3.6904 12 9 -2.4154 4.0588 -6.7219 13 9 -2.7632 2.9788 -4.7492 14 9 -0.5779 5.0769 -5.8404 15 9 -2.5892 5.2487 -4.7871 16 9 -0.7520 2.8069 -5.8025 17 6 -1.5714 4.0661 -2.5239 18 6 -0.9324 4.0341 -1.2986 19 6 3.5627 1.2810 0.6135 20 8 4.4558 0.7019 0.0188 21 8 3.7804 1.7795 1.7047 22 6 2.2365 -1.1212 0.7646 23 6 2.2365 -1.1208 -0.7654 24 1 -0.3633 -0.9263 0.4451 25 1 -0.3633 0.8486 0.5795 26 1 -0.3633 0.0776 -1.0247 27 1 2.2752 1.7423 -1.0246 28 1 0.8971 1.9998 1.5663 29 1 2.2588 3.7764 -2.3604 30 1 1.1201 3.8260 -4.5429 31 1 -2.6474 4.1474 -2.5699 32 1 -1.5089 4.0928 -0.3872 33 1 3.1716 -0.8755 1.2680 34 1 1.6113 -1.8586 1.2680 35 1 1.6113 -1.8580 -1.2689 36 1 3.1715 -0.8746 -1.2686 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 REAL300017246237.mol2 37 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 20:05:09 Heat of formation + Delta-G solvation = 237.096627 kcal Electronic energy + Delta-G solvation = -34270.148512 eV Core-core repulsion = 28471.994851 eV Total energy + Delta-G solvation = -5798.153661 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 25.47 seconds Orbital eigenvalues (eV) -43.17362 -43.04839 -42.94019 -42.87194 -42.61351 -40.48032 -38.95339 -37.24648 -36.04492 -35.82954 -33.94686 -32.48164 -32.23882 -32.08262 -28.18496 -26.29595 -24.07929 -23.74977 -21.91400 -19.93400 -19.53976 -18.54935 -18.14413 -17.23125 -16.74388 -15.98553 -15.87728 -15.50850 -14.99322 -14.82149 -14.66578 -14.53703 -14.11383 -13.95523 -13.60583 -13.55956 -13.38618 -13.30700 -13.10936 -12.95229 -12.94196 -12.88800 -12.79139 -12.75205 -12.60585 -12.41528 -12.38483 -12.22664 -12.14238 -12.03997 -11.93674 -11.79723 -11.51640 -11.16309 -10.84920 -10.75158 -10.71911 -10.70304 -10.37460 -10.19808 -9.94852 -9.66430 -9.31131 -7.76362 -7.63267 -7.07836 -4.11018 -3.61164 -2.69939 -0.63054 -0.05549 0.25276 2.07131 3.04214 3.16962 3.39807 3.58607 3.68385 3.99843 4.21474 4.44179 4.47074 4.58148 4.77096 4.81778 4.87171 5.08860 5.21247 5.26447 5.32201 5.43147 5.50890 5.84275 5.92723 5.98556 6.15362 6.18596 6.32850 6.48396 6.56455 6.75698 6.92398 7.28661 10.38621 10.75706 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.013573 B = 0.003787 C = 0.003440 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2062.445037 B = 7391.271919 C = 8137.519822 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.113 4.113 2 C -0.132 4.132 3 C 0.116 3.884 4 N -1.069 6.069 5 S 2.690 3.310 6 O -0.953 6.953 7 O -0.920 6.920 8 C -0.672 4.672 9 C 0.038 3.962 10 C -0.129 4.129 11 C 0.417 3.583 12 F -0.134 7.134 13 F -0.171 7.171 14 F -0.169 7.169 15 F -0.174 7.174 16 F -0.162 7.162 17 C -0.132 4.132 18 C 0.037 3.963 19 C 0.495 3.505 20 O -0.687 6.687 21 O -0.674 6.674 22 C -0.166 4.166 23 C -0.163 4.163 24 H 0.055 0.945 25 H 0.060 0.940 26 H 0.053 0.947 27 H 0.075 0.925 28 H 0.420 0.580 29 H 0.197 0.803 30 H 0.194 0.806 31 H 0.192 0.808 32 H 0.194 0.806 33 H 0.109 0.891 34 H 0.083 0.917 35 H 0.084 0.916 36 H 0.111 0.889 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -12.048 2.763 -3.732 12.911 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 -0.170 4.170 2 C -0.134 4.134 3 C 0.007 3.993 4 N -0.833 5.833 5 S 2.771 3.229 6 O -0.943 6.943 7 O -0.909 6.909 8 C -0.750 4.750 9 C 0.020 3.980 10 C -0.147 4.147 11 C 0.411 3.589 12 F -0.134 7.134 13 F -0.169 7.169 14 F -0.167 7.167 15 F -0.172 7.172 16 F -0.160 7.160 17 C -0.150 4.150 18 C 0.018 3.982 19 C 0.327 3.673 20 O -0.603 6.603 21 O -0.588 6.588 22 C -0.203 4.203 23 C -0.200 4.200 24 H 0.074 0.926 25 H 0.079 0.921 26 H 0.072 0.928 27 H 0.093 0.907 28 H 0.257 0.743 29 H 0.214 0.786 30 H 0.211 0.789 31 H 0.209 0.791 32 H 0.211 0.789 33 H 0.127 0.873 34 H 0.101 0.899 35 H 0.102 0.898 36 H 0.129 0.871 Dipole moment (debyes) X Y Z Total from point charges -11.273 3.538 -3.292 12.265 hybrid contribution -1.685 -0.423 -1.916 2.586 sum -12.958 3.115 -5.207 14.308 Atomic orbital electron populations 1.21329 0.92723 1.01784 1.01192 1.21348 0.93520 0.90661 1.07866 1.22074 0.96293 0.86771 0.94186 1.54957 1.61637 1.27902 1.38783 1.02624 0.74261 0.73358 0.72698 1.93589 1.67449 1.74171 1.59123 1.93689 1.33245 1.79347 1.84647 1.32474 1.05847 1.11650 1.25048 1.21467 1.01873 0.89405 0.85239 1.22119 0.89046 1.01806 1.01696 1.27238 0.81809 1.03840 0.45996 2.00000 1.99683 1.13914 1.99815 1.99921 1.93822 1.33509 1.89644 1.99922 1.86020 1.33574 1.97180 1.99921 1.97367 1.27933 1.92027 1.99922 1.93375 1.25869 1.96835 1.22058 1.05833 1.02434 0.84710 1.21284 0.91945 0.90266 0.94670 1.18170 0.84696 0.79446 0.84940 1.90682 1.46403 1.54039 1.69191 1.90664 1.84637 1.57095 1.26369 1.23192 1.03013 0.99430 0.94655 1.23040 1.02683 0.99185 0.95111 0.92561 0.92135 0.92797 0.90695 0.74331 0.78636 0.78916 0.79077 0.78937 0.87252 0.89905 0.89806 0.87081 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 541. 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 -0.11 -1.36 9.70 37.16 0.36 -1.00 16 2 C -0.13 -2.21 2.51 -154.50 -0.39 -2.59 16 3 C 0.12 2.25 2.91 -69.08 -0.20 2.05 16 4 N -1.07 -17.20 3.98 -5.89 -0.02 -17.22 16 5 S 2.69 38.56 5.65 -107.50 -0.61 37.95 16 6 O -0.95 -14.00 17.28 -57.17 -0.99 -14.99 16 7 O -0.92 -17.32 17.05 -57.17 -0.97 -18.29 16 8 C -0.67 -6.46 5.82 -39.58 -0.23 -6.69 16 9 C 0.04 0.34 8.88 -39.59 -0.35 -0.01 16 10 C -0.13 -1.11 8.62 -39.58 -0.34 -1.46 16 11 C 0.42 4.27 4.82 -39.58 -0.19 4.08 16 12 F -0.13 -2.54 16.66 2.25 0.04 -2.50 16 13 F -0.17 -2.64 15.31 2.25 0.03 -2.60 16 14 F -0.17 -2.66 15.32 2.25 0.03 -2.62 16 15 F -0.17 -2.68 15.32 2.25 0.03 -2.65 16 16 F -0.16 -2.57 15.31 2.25 0.03 -2.54 16 17 C -0.13 -0.99 8.62 -39.59 -0.34 -1.33 16 18 C 0.04 0.25 9.52 -39.58 -0.38 -0.12 16 19 C 0.49 13.68 5.49 36.00 0.20 13.88 16 20 O -0.69 -21.08 15.93 -20.23 -0.32 -21.40 16 21 O -0.67 -21.03 17.36 -20.23 -0.35 -21.39 16 22 C -0.17 -3.03 9.26 -26.73 -0.25 -3.28 16 23 C -0.16 -2.75 9.56 -26.73 -0.26 -3.00 16 24 H 0.06 0.62 7.90 -51.93 -0.41 0.21 16 25 H 0.06 0.62 6.25 -51.93 -0.32 0.30 16 26 H 0.05 0.57 8.14 -51.93 -0.42 0.15 16 27 H 0.08 1.28 7.21 -51.93 -0.37 0.91 16 28 H 0.42 6.03 7.89 -34.47 -0.27 5.76 16 29 H 0.20 1.60 7.62 -52.49 -0.40 1.20 16 30 H 0.19 1.41 7.40 -52.49 -0.39 1.02 16 31 H 0.19 1.10 7.40 -52.48 -0.39 0.71 16 32 H 0.19 0.79 7.62 -52.48 -0.40 0.39 16 33 H 0.11 2.51 6.19 -51.93 -0.32 2.19 16 34 H 0.08 1.26 8.05 -51.93 -0.42 0.84 16 35 H 0.08 1.16 8.14 -51.93 -0.42 0.74 16 36 H 0.11 2.17 7.09 -51.93 -0.37 1.80 16 LS Contribution 337.79 15.07 5.09 5.09 Total: -1.00 -41.17 337.79 -5.28 -46.44 By element: Atomic # 1 Polarization: 21.12 SS G_CDS: -4.91 Total: 16.21 kcal Atomic # 6 Polarization: 2.88 SS G_CDS: -2.37 Total: 0.52 kcal Atomic # 7 Polarization: -17.20 SS G_CDS: -0.02 Total: -17.22 kcal Atomic # 8 Polarization: -73.43 SS G_CDS: -2.64 Total: -76.07 kcal Atomic # 9 Polarization: -13.09 SS G_CDS: 0.18 Total: -12.92 kcal Atomic # 16 Polarization: 38.56 SS G_CDS: -0.61 Total: 37.95 kcal Total LS contribution 5.09 Total: 5.09 kcal Total: -41.17 -5.28 -46.44 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. REAL300017246237.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 283.541 kcal (2) G-P(sol) polarization free energy of solvation -41.166 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 242.375 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.278 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.444 kcal (6) G-S(sol) free energy of system = (1) + (5) 237.097 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 25.47 seconds