Wall clock time and date at job start Mon Jan 13 2020 21:42:04 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 1.31004 * 1 3 3 C 1.50700 * 119.99903 * 2 1 4 4 C 1.52996 * 109.47442 * 119.99821 * 3 2 1 5 5 C 1.52998 * 109.47092 * 240.00114 * 3 2 1 6 6 N 1.46499 * 109.47194 * 179.97438 * 5 3 2 7 7 S 1.65601 * 120.00092 * 214.99944 * 6 5 3 8 8 O 1.42102 * 106.40361 * 178.54003 * 7 6 5 9 9 O 1.42101 * 106.40300 * 311.46154 * 7 6 5 10 10 C 1.76201 * 107.21924 * 64.99641 * 7 6 5 11 11 C 1.38228 * 120.00326 * 270.27376 * 10 7 6 12 12 C 1.38234 * 120.00509 * 179.97438 * 11 10 7 13 13 C 1.38237 * 119.99653 * 359.97438 * 12 11 10 14 Xx 1.81001 * 120.00272 * 179.97438 * 13 12 11 15 14 F 9.11672 * 61.57730 * 314.62690 * 2 1 3 16 15 F 1.60995 * 90.00200 * 135.00072 * 14 13 12 17 16 F 1.61006 * 89.99626 * 314.99855 * 14 13 12 18 17 F 1.61003 * 89.99897 * 224.99869 * 14 13 12 19 18 F 1.60999 * 89.99791 * 44.99768 * 14 13 12 20 19 C 1.38241 * 120.00310 * 359.95096 * 13 12 11 21 20 C 1.38239 * 119.99609 * 359.86500 * 20 13 12 22 21 C 1.50703 * 109.47077 * 299.99985 * 5 3 2 23 22 O 1.21921 * 120.00055 * 69.99860 * 22 5 3 24 23 O 1.21925 * 119.99872 * 250.00323 * 22 5 3 25 24 H 1.08005 * 119.99846 * 180.02562 * 1 2 3 26 25 H 1.07995 * 120.00080 * 359.72973 * 1 2 3 27 26 H 1.07999 * 120.00108 * 180.02562 * 2 1 3 28 27 H 1.09004 * 109.46983 * 359.97438 * 3 2 1 29 28 H 1.09000 * 109.46797 * 300.00459 * 4 3 2 30 29 H 1.08998 * 109.46562 * 59.99824 * 4 3 2 31 30 H 1.08996 * 109.47637 * 179.97438 * 4 3 2 32 31 H 1.09006 * 109.47458 * 60.00011 * 5 3 2 33 32 H 0.96996 * 120.00100 * 34.99844 * 6 5 3 34 33 H 1.08001 * 119.99779 * 359.97438 * 11 10 7 35 34 H 1.07994 * 120.00791 * 179.97438 * 12 11 10 36 35 H 1.07993 * 120.00542 * 180.02562 * 20 13 12 37 36 H 1.07996 * 120.00116 * 179.97438 * 21 20 13 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 1.3100 0.0000 0.0000 3 6 2.0635 1.3051 0.0000 4 6 2.9431 1.3863 1.2492 5 6 2.9431 1.3862 -1.2492 6 7 3.6751 2.6552 -1.2496 7 16 3.9806 3.4345 -2.6785 8 8 4.6658 4.6334 -2.3432 9 8 4.5115 2.4573 -3.5630 10 6 2.4259 3.9210 -3.3500 11 6 1.7396 3.0673 -4.1932 12 6 0.5197 3.4488 -4.7196 13 6 -0.0142 4.6838 -4.4024 14 9 -3.0293 5.6324 -5.7062 15 9 -2.0698 5.7171 -3.6440 16 9 -1.1525 4.6504 -6.5404 17 9 -1.0079 6.6363 -5.4360 18 9 -2.2143 3.7311 -4.7483 19 6 0.6714 5.5370 -3.5580 20 6 1.8896 5.1539 -3.0285 21 6 3.9224 0.2407 -1.2493 22 8 3.5282 -0.8983 -1.4326 23 8 5.1089 0.4531 -1.0659 24 1 -0.5400 -0.9354 0.0004 25 1 -0.5400 0.9352 0.0044 26 1 1.8501 -0.9353 -0.0004 27 1 1.3551 2.1336 -0.0005 28 1 2.3164 1.3285 2.1392 29 1 3.6514 0.5578 1.2492 30 1 3.4884 2.3300 1.2490 31 1 2.3164 1.3284 -2.1393 32 1 3.9809 3.0389 -0.4129 33 1 2.1565 2.1023 -4.4406 34 1 -0.0164 2.7820 -5.3787 35 1 0.2542 6.5017 -3.3098 36 1 2.4254 5.8206 -2.3691 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 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 REAL300007675038.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 21:42:04 Heat of formation + Delta-G solvation = 225.641694 kcal Electronic energy + Delta-G solvation = -34043.436570 eV Core-core repulsion = 28244.786186 eV Total energy + Delta-G solvation = -5798.650384 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 41.03 seconds Orbital eigenvalues (eV) -43.17899 -43.04693 -42.94969 -42.86792 -42.62153 -40.48551 -38.49982 -37.23030 -35.84255 -35.46434 -33.61804 -32.48792 -32.22709 -32.08334 -29.75805 -26.22813 -24.08880 -23.75749 -22.02035 -20.00319 -19.67053 -18.45851 -18.08163 -17.32890 -16.75450 -15.97207 -15.76096 -15.49984 -14.93865 -14.86441 -14.66732 -14.49600 -14.29382 -13.95911 -13.67282 -13.57247 -13.39582 -13.32545 -13.31100 -13.10380 -12.94430 -12.88935 -12.79483 -12.60996 -12.56927 -12.41696 -12.38750 -12.21911 -12.11413 -12.01872 -11.79777 -11.58570 -11.52879 -11.17509 -11.03487 -10.73179 -10.70431 -10.68559 -10.42023 -10.37369 -10.19788 -9.84885 -8.92439 -7.74868 -7.61170 -7.07024 -4.11322 -3.61311 -2.70533 -0.63982 -0.06408 0.24376 2.06176 2.71325 3.09136 3.16295 3.39174 3.57755 3.67513 3.99063 4.43489 4.46495 4.57262 4.76409 4.81167 4.90622 5.07773 5.21210 5.26010 5.31954 5.65735 5.72822 5.86266 5.89582 6.07766 6.25858 6.37119 6.40373 6.58259 6.72142 7.17296 7.25171 7.29306 10.39620 10.76738 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.012727 B = 0.003816 C = 0.003359 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2199.581865 B = 7336.419938 C = 8334.986766 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.224 4.224 2 C -0.113 4.113 3 C -0.056 4.056 4 C -0.141 4.141 5 C 0.082 3.918 6 N -1.073 6.073 7 S 2.690 3.310 8 O -0.953 6.953 9 O -0.919 6.919 10 C -0.673 4.673 11 C 0.038 3.962 12 C -0.129 4.129 13 C 0.417 3.583 14 F -0.133 7.133 15 F -0.174 7.174 16 F -0.167 7.167 17 F -0.174 7.174 18 F -0.161 7.161 19 C -0.132 4.132 20 C 0.036 3.964 21 C 0.495 3.505 22 O -0.686 6.686 23 O -0.674 6.674 24 H 0.093 0.907 25 H 0.085 0.915 26 H 0.133 0.867 27 H 0.066 0.934 28 H 0.051 0.949 29 H 0.070 0.930 30 H 0.053 0.947 31 H 0.075 0.925 32 H 0.418 0.582 33 H 0.197 0.803 34 H 0.194 0.806 35 H 0.192 0.808 36 H 0.194 0.806 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.018 10.864 -0.443 12.427 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 -0.261 4.261 2 C -0.131 4.131 3 C -0.076 4.076 4 C -0.198 4.198 5 C -0.027 4.027 6 N -0.837 5.837 7 S 2.771 3.229 8 O -0.943 6.943 9 O -0.908 6.908 10 C -0.751 4.751 11 C 0.020 3.980 12 C -0.147 4.147 13 C 0.411 3.589 14 F -0.133 7.133 15 F -0.172 7.172 16 F -0.165 7.165 17 F -0.172 7.172 18 F -0.159 7.159 19 C -0.150 4.150 20 C 0.018 3.982 21 C 0.328 3.672 22 O -0.602 6.602 23 O -0.588 6.588 24 H 0.112 0.888 25 H 0.103 0.897 26 H 0.151 0.849 27 H 0.084 0.916 28 H 0.070 0.930 29 H 0.089 0.911 30 H 0.072 0.928 31 H 0.093 0.907 32 H 0.256 0.744 33 H 0.214 0.786 34 H 0.211 0.789 35 H 0.209 0.791 36 H 0.211 0.789 Dipole moment (debyes) X Y Z Total from point charges -5.014 10.627 -1.014 11.794 hybrid contribution -2.429 0.992 -0.352 2.647 sum -7.443 11.618 -1.366 13.866 Atomic orbital electron populations 1.23651 0.95786 1.00861 1.05818 1.23241 0.95410 0.99386 0.95083 1.20340 0.96219 0.95894 0.95177 1.21743 0.99538 1.02636 0.95890 1.22622 0.95964 0.86391 0.97692 1.55026 1.72299 1.32458 1.23920 1.02624 0.72755 0.73602 0.73931 1.93588 1.69614 1.47362 1.83773 1.93689 1.73214 1.59025 1.64922 1.32486 1.28056 1.03210 1.11370 1.21477 0.87102 0.99979 0.89476 1.22124 0.94977 0.93962 1.03614 1.27243 0.48103 0.91872 0.91684 2.00000 1.74415 1.87408 1.51495 1.99922 1.93220 1.96296 1.27743 1.99921 1.68200 1.99501 1.48881 1.99920 1.64114 1.73062 1.80151 1.99923 1.90957 1.62190 1.62850 1.22068 0.92837 1.03970 0.96165 1.21294 0.88484 0.94131 0.94281 1.18153 0.86179 0.85600 0.77284 1.90658 1.83059 1.24452 1.61994 1.90659 1.19728 1.88023 1.60355 0.88846 0.89687 0.84934 0.91582 0.93008 0.91100 0.92785 0.90722 0.74437 0.78612 0.78900 0.79054 0.78916 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 869. 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 -0.22 -3.29 14.32 29.01 0.42 -2.87 16 2 C -0.11 -1.98 7.90 -36.03 -0.28 -2.26 16 3 C -0.06 -0.92 2.70 -91.77 -0.25 -1.17 16 4 C -0.14 -2.24 8.74 37.16 0.32 -1.92 16 5 C 0.08 1.58 2.50 -69.08 -0.17 1.41 16 6 N -1.07 -17.03 4.95 -5.88 -0.03 -17.06 16 7 S 2.69 38.35 5.65 -107.50 -0.61 37.74 16 8 O -0.95 -13.94 17.28 -57.17 -0.99 -14.92 16 9 O -0.92 -17.22 17.05 -57.17 -0.97 -18.19 16 10 C -0.67 -6.49 5.82 -39.58 -0.23 -6.72 16 11 C 0.04 0.34 8.88 -39.59 -0.35 -0.01 16 12 C -0.13 -1.13 8.62 -39.58 -0.34 -1.47 16 13 C 0.42 4.31 4.82 -39.58 -0.19 4.12 16 14 F -0.13 -2.53 16.65 2.25 0.04 -2.49 16 15 F -0.17 -2.70 15.31 2.25 0.03 -2.67 16 16 F -0.17 -2.63 15.31 2.25 0.03 -2.59 16 17 F -0.17 -2.69 15.30 2.25 0.03 -2.66 16 18 F -0.16 -2.57 15.32 2.25 0.03 -2.54 16 19 C -0.13 -1.01 8.62 -39.58 -0.34 -1.35 16 20 C 0.04 0.25 9.52 -39.58 -0.38 -0.12 16 21 C 0.50 13.53 5.95 36.01 0.21 13.74 16 22 O -0.69 -20.89 15.76 -20.23 -0.32 -21.21 16 23 O -0.67 -20.69 17.36 -20.23 -0.35 -21.05 16 24 H 0.09 1.27 8.06 -52.48 -0.42 0.85 16 25 H 0.08 1.09 7.83 -52.49 -0.41 0.68 16 26 H 0.13 2.79 6.47 -52.49 -0.34 2.45 16 27 H 0.07 0.87 7.78 -51.93 -0.40 0.46 16 28 H 0.05 0.70 8.14 -51.93 -0.42 0.27 16 29 H 0.07 1.39 7.22 -51.93 -0.37 1.02 16 30 H 0.05 0.74 6.51 -51.93 -0.34 0.41 16 31 H 0.07 1.27 7.21 -51.93 -0.37 0.89 16 32 H 0.42 5.85 7.03 -34.47 -0.24 5.61 16 33 H 0.20 1.62 7.62 -52.49 -0.40 1.22 16 34 H 0.19 1.43 7.40 -52.49 -0.39 1.04 16 35 H 0.19 1.11 7.40 -52.49 -0.39 0.73 16 36 H 0.19 0.79 7.62 -52.49 -0.40 0.39 16 LS Contribution 340.64 15.07 5.13 5.13 Total: -1.00 -40.65 340.64 -4.45 -45.10 By element: Atomic # 1 Polarization: 20.94 SS G_CDS: -4.91 Total: 16.03 kcal Atomic # 6 Polarization: 2.96 SS G_CDS: -1.58 Total: 1.38 kcal Atomic # 7 Polarization: -17.03 SS G_CDS: -0.03 Total: -17.06 kcal Atomic # 8 Polarization: -72.74 SS G_CDS: -2.63 Total: -75.37 kcal Atomic # 9 Polarization: -13.13 SS G_CDS: 0.18 Total: -12.95 kcal Atomic # 16 Polarization: 38.35 SS G_CDS: -0.61 Total: 37.74 kcal Total LS contribution 5.13 Total: 5.13 kcal Total: -40.65 -4.45 -45.10 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. REAL300007675038.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 270.744 kcal (2) G-P(sol) polarization free energy of solvation -40.653 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 230.091 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.449 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.102 kcal (6) G-S(sol) free energy of system = (1) + (5) 225.642 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 41.03 seconds