Wall clock time and date at job start Mon Jan 13 2020 19:01:50 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 1.52991 * 1 3 3 C 1.53004 * 109.47016 * 2 1 4 4 N 1.46503 * 109.47102 * 174.31982 * 3 2 1 5 5 C 1.46507 * 119.99998 * 86.13278 * 4 3 2 6 6 C 1.53001 * 109.47030 * 305.51185 * 5 4 3 7 7 C 1.50703 * 109.47041 * 65.50951 * 5 4 3 8 8 O 1.21920 * 119.99779 * 0.02562 * 7 5 4 9 9 O 1.21916 * 119.99578 * 179.97438 * 7 5 4 10 10 S 1.65596 * 120.00029 * 266.13125 * 4 3 2 11 11 O 1.42099 * 106.40451 * 203.53941 * 10 4 3 12 12 O 1.42104 * 106.39944 * 336.46473 * 10 4 3 13 13 C 1.76200 * 107.21909 * 89.99827 * 10 4 3 14 14 C 1.38211 * 120.00134 * 270.27777 * 13 10 4 15 15 C 1.38265 * 119.99720 * 179.97438 * 14 13 10 16 16 C 1.38214 * 120.00022 * 359.97438 * 15 14 13 17 17 C 1.38256 * 120.00094 * 359.97193 * 16 15 14 18 Xx 1.80995 * 120.00024 * 179.97438 * 17 16 15 19 18 F 8.24417 * 149.31867 * 152.52419 * 2 1 3 20 19 F 1.60997 * 90.00336 * 315.00558 * 18 17 16 21 20 F 1.60995 * 90.00147 * 135.00422 * 18 17 16 22 21 F 1.61002 * 90.00158 * 45.00380 * 18 17 16 23 22 F 1.60998 * 90.00324 * 225.00424 * 18 17 16 24 23 C 1.38212 * 120.00189 * 359.82012 * 17 16 15 25 24 H 1.08998 * 109.47319 * 60.00696 * 1 2 3 26 25 H 1.09006 * 109.47154 * 180.02562 * 1 2 3 27 26 H 1.09003 * 109.47219 * 299.99920 * 1 2 3 28 27 H 1.08999 * 109.47289 * 119.99858 * 2 1 3 29 28 H 1.08997 * 109.47208 * 239.99644 * 2 1 3 30 29 H 1.09002 * 109.46887 * 294.31605 * 3 2 1 31 30 H 1.08991 * 109.47455 * 54.31484 * 3 2 1 32 31 H 1.08996 * 109.46750 * 185.51184 * 5 4 3 33 32 H 1.08992 * 109.47191 * 66.96885 * 6 5 4 34 33 H 1.09002 * 109.46949 * 186.96895 * 6 5 4 35 34 H 1.09004 * 109.46942 * 306.97027 * 6 5 4 36 35 H 1.07993 * 119.99854 * 359.97438 * 14 13 10 37 36 H 1.07993 * 119.99822 * 179.97438 * 15 14 13 38 37 H 1.08002 * 119.99814 * 179.97438 * 16 15 14 39 38 H 1.08001 * 120.00281 * 179.97438 * 24 17 16 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 1.5299 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 7 3.4985 1.4448 0.1367 5 6 4.3459 1.3187 -1.0518 6 6 3.9481 0.0633 -1.8308 7 6 4.1660 2.5316 -1.9280 8 8 3.4014 3.4193 -1.5906 9 8 4.7859 2.6255 -2.9736 10 16 4.1895 1.5900 1.6346 11 8 5.4969 2.1059 1.4251 12 8 3.2254 2.2278 2.4611 13 6 4.3940 -0.0388 2.2748 14 6 3.3842 -0.6213 3.0172 15 6 3.5445 -1.8996 3.5191 16 6 4.7143 -2.5951 3.2780 17 6 5.7240 -2.0127 2.5344 18 9 8.6201 -3.7322 1.9409 19 9 7.3046 -3.3764 3.7633 20 9 7.2079 -2.4701 0.6751 21 9 6.4006 -4.2389 1.8600 22 9 8.1119 -1.6076 2.5785 23 6 5.5621 -0.7366 2.0290 24 1 -0.3634 0.5137 -0.8900 25 1 -0.3634 -1.0277 0.0005 26 1 -0.3634 0.5138 0.8900 27 1 1.8933 -0.5138 0.8900 28 1 1.8933 -0.5139 -0.8899 29 1 1.7620 1.9261 -0.9365 30 1 1.5959 1.9849 0.8346 31 1 5.3896 1.2419 -0.7473 32 1 2.9464 0.1922 -2.2406 33 1 4.6554 -0.0989 -2.6441 34 1 3.9592 -0.7977 -1.1624 35 1 2.4700 -0.0780 3.2052 36 1 2.7556 -2.3547 4.0995 37 1 4.8397 -3.5935 3.6704 38 1 6.3510 -0.2815 1.4485 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 REAL300008032770.mol2 39 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 19:01:50 Heat of formation + Delta-G solvation = 210.543492 kcal Electronic energy + Delta-G solvation = -35691.682414 eV Core-core repulsion = 29865.065844 eV Total energy + Delta-G solvation = -5826.616570 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 37.36 seconds Orbital eigenvalues (eV) -43.76991 -43.48770 -42.82820 -42.62509 -42.03760 -40.38861 -38.20259 -37.37028 -35.92158 -35.85281 -32.83205 -32.55418 -32.35539 -31.88438 -29.73404 -25.92380 -24.36970 -23.45184 -22.77121 -21.42942 -19.31837 -18.54954 -17.81302 -17.60191 -16.80241 -16.69506 -15.61150 -15.22571 -14.81025 -14.69034 -14.55389 -14.37710 -14.04985 -14.02760 -13.98573 -13.67983 -13.59531 -13.40093 -13.25428 -13.17937 -12.92230 -12.90664 -12.68620 -12.64004 -12.61618 -12.50958 -12.25168 -12.22204 -12.05886 -11.95186 -11.78907 -11.71117 -11.62556 -11.58263 -11.44662 -11.30587 -11.28415 -10.91833 -10.57970 -10.44241 -10.25447 -10.13526 -9.90170 -9.12680 -7.73994 -7.61551 -7.01184 -4.33326 -3.52537 -2.51011 -0.45808 -0.10631 0.24352 2.14601 2.98796 3.32294 3.48000 3.66871 3.88967 3.96472 4.02166 4.50039 4.60520 4.83759 4.89918 4.99840 5.04383 5.11710 5.16288 5.32240 5.33548 5.44894 5.76612 5.80124 5.89862 5.92366 5.99252 6.11026 6.16329 6.36615 6.52024 6.62108 6.66523 6.86160 7.01675 10.40781 10.79587 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.011860 B = 0.004462 C = 0.004036 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2360.272341 B = 6273.144744 C = 6935.931998 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.149 4.149 2 C -0.158 4.158 3 C 0.118 3.882 4 N -0.944 5.944 5 C 0.069 3.931 6 C -0.140 4.140 7 C 0.497 3.503 8 O -0.679 6.679 9 O -0.687 6.687 10 S 2.675 3.325 11 O -0.934 6.934 12 O -0.939 6.939 13 C -0.631 4.631 14 C -0.005 4.005 15 C -0.090 4.090 16 C -0.057 4.057 17 C 0.297 3.703 18 F -0.108 7.108 19 F -0.073 7.073 20 F -0.158 7.158 21 F -0.290 7.290 22 F -0.096 7.096 23 C -0.006 4.006 24 H 0.060 0.940 25 H 0.053 0.947 26 H 0.056 0.944 27 H 0.049 0.951 28 H 0.078 0.922 29 H 0.108 0.892 30 H 0.086 0.914 31 H 0.092 0.908 32 H 0.060 0.940 33 H 0.070 0.930 34 H 0.044 0.956 35 H 0.179 0.821 36 H 0.181 0.819 37 H 0.183 0.817 38 H 0.189 0.811 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -7.357 -12.491 15.432 21.173 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 -0.207 4.207 2 C -0.197 4.197 3 C -0.007 4.007 4 N -0.784 5.784 5 C -0.039 4.039 6 C -0.199 4.199 7 C 0.329 3.671 8 O -0.594 6.594 9 O -0.602 6.602 10 S 2.757 3.243 11 O -0.924 6.924 12 O -0.929 6.929 13 C -0.709 4.709 14 C -0.023 4.023 15 C -0.108 4.108 16 C -0.075 4.075 17 C 0.288 3.712 18 F -0.108 7.108 19 F -0.071 7.071 20 F -0.156 7.156 21 F -0.286 7.286 22 F -0.094 7.094 23 C -0.025 4.025 24 H 0.079 0.921 25 H 0.072 0.928 26 H 0.075 0.925 27 H 0.068 0.932 28 H 0.097 0.903 29 H 0.126 0.874 30 H 0.105 0.895 31 H 0.110 0.890 32 H 0.079 0.921 33 H 0.089 0.911 34 H 0.063 0.937 35 H 0.196 0.804 36 H 0.198 0.802 37 H 0.200 0.800 38 H 0.206 0.794 Dipole moment (debyes) X Y Z Total from point charges -7.144 -11.450 15.616 20.640 hybrid contribution 1.205 -1.980 -0.021 2.318 sum -5.939 -13.430 15.595 21.421 Atomic orbital electron populations 1.21693 0.95154 1.01443 1.02416 1.22359 0.96458 0.98386 1.02462 1.21492 0.77601 0.95389 1.06201 1.56977 1.14563 1.86792 1.20037 1.22642 0.92916 1.02006 0.86330 1.21968 1.02540 0.95358 1.00018 1.18180 0.81287 0.83828 0.83775 1.90627 1.46376 1.43616 1.78771 1.90689 1.57086 1.83118 1.29351 1.03198 0.74266 0.73383 0.73405 1.93632 1.38680 1.75004 1.85038 1.93576 1.61381 1.70441 1.67536 1.32676 0.96706 1.27877 1.13628 1.21621 0.97988 0.93999 0.88694 1.21656 0.94382 0.93823 1.00987 1.22094 0.87327 1.03820 0.94245 1.27219 0.60653 0.81065 1.02310 1.99975 1.22977 1.91882 1.95960 1.99931 1.82913 1.69278 1.55010 1.99920 1.97910 1.61240 1.56533 1.99936 1.90447 1.47782 1.90404 1.99942 1.75754 1.62916 1.70776 1.21357 0.96907 0.89369 0.94870 0.92126 0.92834 0.92525 0.93197 0.90340 0.87430 0.89535 0.88976 0.92115 0.91071 0.93719 0.80398 0.80154 0.80003 0.79370 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 727. 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 -1.42 9.91 37.15 0.37 -1.05 16 2 C -0.16 -1.82 5.80 -26.73 -0.16 -1.98 16 3 C 0.12 1.90 4.72 -4.04 -0.02 1.88 16 4 N -0.94 -17.28 2.45 -108.53 -0.27 -17.54 16 5 C 0.07 1.52 3.07 -69.08 -0.21 1.31 16 6 C -0.14 -2.57 7.62 37.16 0.28 -2.29 16 7 C 0.50 14.87 7.15 36.01 0.26 15.12 16 8 O -0.68 -21.77 15.80 -20.23 -0.32 -22.09 16 9 O -0.69 -23.15 17.87 -20.22 -0.36 -23.52 16 10 S 2.68 43.25 5.68 -107.50 -0.61 42.64 16 11 O -0.93 -18.43 15.91 -57.17 -0.91 -19.34 16 12 O -0.94 -15.41 15.85 -57.17 -0.91 -16.31 16 13 C -0.63 -6.97 5.97 -39.58 -0.24 -7.20 16 14 C 0.00 -0.03 8.23 -39.58 -0.33 -0.36 16 15 C -0.09 -0.40 10.05 -39.58 -0.40 -0.79 16 16 C -0.06 -0.41 8.62 -39.58 -0.34 -0.75 16 17 C 0.30 3.42 4.82 -39.58 -0.19 3.22 16 18 F -0.11 -2.07 16.66 2.25 0.04 -2.03 16 19 F -0.07 -1.04 15.31 2.25 0.03 -1.00 16 20 F -0.16 -2.91 15.31 2.25 0.03 -2.87 16 21 F -0.29 -5.04 15.32 2.25 0.03 -5.01 16 22 F -0.10 -1.56 15.31 2.25 0.03 -1.53 16 23 C -0.01 -0.08 8.10 -39.58 -0.32 -0.40 16 24 H 0.06 0.62 8.14 -51.93 -0.42 0.19 16 25 H 0.05 0.43 8.14 -51.93 -0.42 0.00 16 26 H 0.06 0.48 8.14 -51.93 -0.42 0.05 16 27 H 0.05 0.45 6.79 -51.93 -0.35 0.10 16 28 H 0.08 0.97 5.20 -51.93 -0.27 0.69 16 29 H 0.11 2.08 6.68 -51.93 -0.35 1.73 16 30 H 0.09 1.27 6.94 -51.93 -0.36 0.91 16 31 H 0.09 1.99 7.02 -51.93 -0.36 1.62 16 32 H 0.06 1.09 6.65 -51.93 -0.35 0.74 16 33 H 0.07 1.37 8.14 -51.93 -0.42 0.94 16 34 H 0.04 0.65 7.74 -51.93 -0.40 0.25 16 35 H 0.18 0.84 7.62 -52.49 -0.40 0.44 16 36 H 0.18 0.00 8.06 -52.49 -0.42 -0.43 16 37 H 0.18 0.99 7.40 -52.49 -0.39 0.60 16 38 H 0.19 2.45 6.96 -52.49 -0.37 2.08 16 LS Contribution 345.15 15.07 5.20 5.20 Total: -1.00 -41.74 345.15 -5.00 -46.73 By element: Atomic # 1 Polarization: 15.66 SS G_CDS: -5.71 Total: 9.95 kcal Atomic # 6 Polarization: 8.01 SS G_CDS: -1.29 Total: 6.72 kcal Atomic # 7 Polarization: -17.28 SS G_CDS: -0.27 Total: -17.54 kcal Atomic # 8 Polarization: -78.76 SS G_CDS: -2.50 Total: -81.26 kcal Atomic # 9 Polarization: -12.62 SS G_CDS: 0.18 Total: -12.44 kcal Atomic # 16 Polarization: 43.25 SS G_CDS: -0.61 Total: 42.64 kcal Total LS contribution 5.20 Total: 5.20 kcal Total: -41.74 -5.00 -46.73 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. REAL300008032770.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 257.276 kcal (2) G-P(sol) polarization free energy of solvation -41.738 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 215.539 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.995 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.733 kcal (6) G-S(sol) free energy of system = (1) + (5) 210.543 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 37.36 seconds