Wall clock time and date at job start Mon Jan 13 2020 22:28:44 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 1.52997 * 109.47127 * 2 1 4 4 C 1.52996 * 109.47131 * 179.97438 * 3 2 1 5 5 C 1.52992 * 109.47153 * 174.99932 * 4 3 2 6 6 N 1.46502 * 109.47349 * 185.00096 * 5 4 3 7 7 S 1.65601 * 120.00387 * 165.00027 * 6 5 4 8 8 O 1.42096 * 106.40532 * 178.53971 * 7 6 5 9 9 O 1.42105 * 106.40234 * 311.46673 * 7 6 5 10 10 C 1.76205 * 107.21668 * 65.00057 * 7 6 5 11 11 C 1.38209 * 120.00210 * 270.27593 * 10 7 6 12 12 C 1.38252 * 120.00253 * 179.97438 * 11 10 7 13 13 C 1.38218 * 120.00079 * 359.97438 * 12 11 10 14 14 C 1.38257 * 119.99577 * 359.97438 * 13 12 11 15 Xx 1.81000 * 119.99943 * 179.97438 * 14 13 12 16 15 F 9.20966 * 140.22796 * 238.97208 * 4 1 2 17 16 F 1.61004 * 89.99994 * 315.00085 * 15 14 13 18 17 F 1.61001 * 90.00034 * 134.99601 * 15 14 13 19 18 F 1.61003 * 90.00007 * 44.99756 * 15 14 13 20 19 F 1.60997 * 90.00247 * 224.99890 * 15 14 13 21 20 C 1.38217 * 120.00368 * 359.81323 * 14 13 12 22 21 C 1.50698 * 109.47556 * 295.00412 * 4 3 2 23 22 O 1.21927 * 119.99671 * 359.97438 * 22 4 3 24 23 O 1.21922 * 120.00437 * 179.97438 * 22 4 3 25 24 H 1.09001 * 109.47002 * 299.99574 * 1 2 3 26 25 H 1.08993 * 109.46955 * 60.00011 * 1 2 3 27 26 H 1.09000 * 109.47050 * 179.97438 * 1 2 3 28 27 H 1.09001 * 109.46801 * 120.00272 * 2 1 3 29 28 H 1.09001 * 109.46998 * 239.99868 * 2 1 3 30 29 H 1.08996 * 109.46952 * 300.00302 * 3 2 1 31 30 H 1.09001 * 109.46832 * 60.00321 * 3 2 1 32 31 H 1.09007 * 109.46739 * 55.00050 * 4 3 2 33 32 H 1.08999 * 109.47430 * 305.00264 * 5 4 3 34 33 H 1.09003 * 109.47599 * 65.00527 * 5 4 3 35 34 H 0.97006 * 120.00063 * 345.00345 * 6 5 4 36 35 H 1.08000 * 120.00014 * 359.97438 * 11 10 7 37 36 H 1.08000 * 120.00378 * 179.97438 * 12 11 10 38 37 H 1.07996 * 120.00170 * 179.97438 * 13 12 11 39 38 H 1.07992 * 119.99898 * 180.02562 * 21 14 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 1.5301 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 6 3.5700 1.4425 0.0006 5 6 4.0801 2.8794 -0.1251 6 7 5.5402 2.8707 -0.2446 7 16 6.3368 4.2271 -0.7622 8 8 7.7223 3.9128 -0.7372 9 8 5.6607 4.6677 -1.9319 10 6 6.0876 5.4752 0.4564 11 6 4.9995 6.3225 0.3653 12 6 4.8037 7.3015 1.3217 13 6 5.6958 7.4325 2.3692 14 6 6.7837 6.5842 2.4609 15 9 8.9953 6.9078 5.0518 16 9 7.9618 8.3527 3.6241 17 9 7.9429 5.1597 4.0406 18 9 6.7230 6.8978 4.8622 19 9 9.1818 6.6146 2.8025 20 6 6.9770 5.6027 1.5072 21 6 4.0719 0.8421 1.2885 22 8 3.2793 0.4510 2.1284 23 8 5.2705 0.7476 1.4908 24 1 -0.3633 0.5138 0.8900 25 1 -0.3633 0.5138 -0.8899 26 1 -0.3633 -1.0277 -0.0005 27 1 1.8933 -0.5139 0.8900 28 1 1.8934 -0.5139 -0.8900 29 1 1.6767 1.9563 -0.8899 30 1 1.6767 1.9562 0.8900 31 1 3.9337 0.8529 -0.8410 32 1 3.6458 3.3429 -1.0109 33 1 3.7914 3.4462 0.7601 34 1 6.0404 2.0703 -0.0205 35 1 4.3022 6.2199 -0.4530 36 1 3.9537 7.9638 1.2503 37 1 5.5431 8.1975 3.1161 38 1 7.8266 4.9398 1.5791 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 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 REAL300007749408.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 22:28:44 Heat of formation + Delta-G solvation = 188.356850 kcal Electronic energy + Delta-G solvation = -34237.684638 eV Core-core repulsion = 28410.105983 eV Total energy + Delta-G solvation = -5827.578655 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 15.11 seconds Orbital eigenvalues (eV) -43.37127 -43.31221 -42.76012 -42.60442 -42.27319 -40.33696 -38.17068 -37.40005 -36.02982 -35.03069 -34.16916 -32.51498 -32.13777 -31.84503 -29.97009 -25.22364 -24.33069 -23.40937 -22.34837 -20.74012 -19.58100 -18.37650 -17.88106 -17.34465 -16.77325 -16.74439 -15.89221 -15.25340 -15.15135 -14.54663 -14.50336 -14.21861 -14.09702 -13.89206 -13.78365 -13.70432 -13.28822 -13.25127 -13.20756 -13.11910 -13.02583 -12.87196 -12.84121 -12.55072 -12.49260 -12.32880 -12.26741 -12.23483 -12.17407 -12.12820 -11.99270 -11.83803 -11.55260 -11.49543 -11.26111 -10.95860 -10.87887 -10.58690 -10.19647 -10.17877 -10.02482 -9.96584 -9.87568 -9.27561 -7.72399 -7.59609 -7.10368 -4.00361 -3.67494 -2.39540 -0.41451 -0.03070 0.20075 2.20563 2.88672 3.36508 3.49986 3.55939 3.93791 3.98908 4.06453 4.50039 4.68312 4.88203 5.05104 5.06311 5.09719 5.34946 5.39638 5.53442 5.61082 5.71609 5.75837 5.93790 6.03338 6.19421 6.29940 6.40078 6.44729 6.68753 6.75267 6.84799 7.07553 7.28801 7.43435 10.44621 10.79969 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.012133 B = 0.003384 C = 0.003161 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2307.125345 B = 8271.440622 C = 8857.045919 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.144 4.144 2 C -0.129 4.129 3 C -0.085 4.085 4 C -0.171 4.171 5 C 0.138 3.862 6 N -1.086 6.086 7 S 2.690 3.310 8 O -0.944 6.944 9 O -0.943 6.943 10 C -0.631 4.631 11 C -0.008 4.008 12 C -0.087 4.087 13 C -0.059 4.059 14 C 0.338 3.662 15 F -0.009 7.009 16 F -0.259 7.259 17 F -0.189 7.189 18 F -0.125 7.125 19 F -0.171 7.171 20 C -0.008 4.008 21 C 0.498 3.502 22 O -0.683 6.683 23 O -0.694 6.694 24 H 0.051 0.949 25 H 0.042 0.958 26 H 0.045 0.955 27 H 0.094 0.906 28 H 0.044 0.956 29 H 0.042 0.958 30 H 0.062 0.938 31 H 0.074 0.926 32 H 0.071 0.929 33 H 0.056 0.944 34 H 0.440 0.560 35 H 0.180 0.820 36 H 0.184 0.816 37 H 0.183 0.817 38 H 0.192 0.808 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.044 14.654 -6.413 16.499 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 -0.202 4.202 2 C -0.167 4.167 3 C -0.123 4.123 4 C -0.193 4.193 5 C 0.012 3.988 6 N -0.857 5.857 7 S 2.772 3.228 8 O -0.933 6.933 9 O -0.933 6.933 10 C -0.711 4.711 11 C -0.026 4.026 12 C -0.105 4.105 13 C -0.077 4.077 14 C 0.330 3.670 15 F -0.008 7.008 16 F -0.256 7.256 17 F -0.185 7.185 18 F -0.124 7.124 19 F -0.169 7.169 20 C -0.027 4.027 21 C 0.333 3.667 22 O -0.598 6.598 23 O -0.610 6.610 24 H 0.070 0.930 25 H 0.061 0.939 26 H 0.064 0.936 27 H 0.112 0.888 28 H 0.063 0.937 29 H 0.060 0.940 30 H 0.081 0.919 31 H 0.093 0.907 32 H 0.089 0.911 33 H 0.075 0.925 34 H 0.285 0.715 35 H 0.197 0.803 36 H 0.201 0.799 37 H 0.200 0.800 38 H 0.209 0.791 Dipole moment (debyes) X Y Z Total from point charges -3.524 14.764 -6.814 16.638 hybrid contribution 0.693 0.333 1.587 1.764 sum -2.831 15.097 -5.226 16.225 Atomic orbital electron populations 1.21733 0.97148 1.00568 1.00737 1.21634 0.94327 0.97551 1.03165 1.21174 0.93912 0.97235 0.99980 1.22633 0.96276 0.94953 1.05441 1.21142 0.77912 0.99682 1.00049 1.55464 1.16614 1.28465 1.85147 1.02490 0.73687 0.72873 0.73769 1.93639 1.30589 1.82806 1.86306 1.93619 1.75755 1.82079 1.41858 1.32223 1.02551 1.21478 1.14838 1.21626 0.93601 0.89702 0.97709 1.21625 0.98501 0.99828 0.90553 1.22114 0.88215 0.98317 0.99072 1.26726 0.73315 0.99803 0.67188 1.99967 1.98747 1.99006 1.03116 1.99923 1.86368 1.58199 1.81069 1.99930 1.77107 1.49428 1.92065 1.99956 1.99757 1.15681 1.97000 1.99918 1.95769 1.99042 1.22207 1.21390 0.99759 0.95203 0.86322 1.18074 0.86238 0.78191 0.84232 1.90604 1.61336 1.58897 1.48971 1.90564 1.21027 1.66885 1.82553 0.93022 0.93885 0.93599 0.88758 0.93720 0.93977 0.91914 0.90740 0.91117 0.92541 0.71542 0.80309 0.79937 0.79967 0.79075 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 296. 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 -0.14 -2.15 9.91 37.16 0.37 -1.78 16 2 C -0.13 -2.40 5.67 -26.73 -0.15 -2.55 16 3 C -0.08 -1.54 4.33 -26.73 -0.12 -1.66 16 4 C -0.17 -3.54 2.43 -91.78 -0.22 -3.76 16 5 C 0.14 2.28 5.60 -4.04 -0.02 2.26 16 6 N -1.09 -18.07 5.77 -10.61 -0.06 -18.13 16 7 S 2.69 36.83 5.74 -107.50 -0.62 36.21 16 8 O -0.94 -15.51 17.28 -57.17 -0.99 -16.50 16 9 O -0.94 -13.07 16.76 -57.17 -0.96 -14.03 16 10 C -0.63 -6.98 5.95 -39.58 -0.24 -7.22 16 11 C -0.01 -0.06 9.52 -39.59 -0.38 -0.43 16 12 C -0.09 -0.45 10.05 -39.58 -0.40 -0.85 16 13 C -0.06 -0.48 8.62 -39.58 -0.34 -0.82 16 14 C 0.34 4.29 4.82 -39.58 -0.19 4.10 16 15 F -0.01 -0.16 16.68 2.25 0.04 -0.12 16 16 F -0.26 -4.34 15.32 2.25 0.03 -4.31 16 17 F -0.19 -3.65 15.30 2.25 0.03 -3.61 16 18 F -0.12 -2.06 15.32 2.25 0.03 -2.03 16 19 F -0.17 -3.10 15.31 2.25 0.03 -3.07 16 20 C -0.01 -0.10 8.10 -39.58 -0.32 -0.43 16 21 C 0.50 14.00 7.10 36.00 0.26 14.25 16 22 O -0.68 -21.29 14.86 -20.23 -0.30 -21.59 16 23 O -0.69 -21.34 15.78 -20.23 -0.32 -21.66 16 24 H 0.05 0.76 8.14 -51.93 -0.42 0.34 16 25 H 0.04 0.55 8.14 -51.93 -0.42 0.13 16 26 H 0.04 0.62 8.14 -51.93 -0.42 0.20 16 27 H 0.09 2.15 5.94 -51.93 -0.31 1.84 16 28 H 0.04 0.77 8.14 -51.93 -0.42 0.35 16 29 H 0.04 0.62 8.14 -51.93 -0.42 0.20 16 30 H 0.06 1.20 7.95 -51.93 -0.41 0.79 16 31 H 0.07 1.50 8.14 -51.93 -0.42 1.08 16 32 H 0.07 0.91 7.75 -51.93 -0.40 0.51 16 33 H 0.06 0.87 8.14 -51.93 -0.42 0.45 16 34 H 0.44 8.52 6.66 -34.47 -0.23 8.29 16 35 H 0.18 0.81 7.62 -52.49 -0.40 0.41 16 36 H 0.18 0.11 8.06 -52.49 -0.42 -0.31 16 37 H 0.18 1.15 7.40 -52.49 -0.39 0.76 16 38 H 0.19 2.61 6.96 -52.49 -0.37 2.25 16 LS Contribution 351.56 15.07 5.30 5.30 Total: -1.00 -39.74 351.56 -5.41 -45.15 By element: Atomic # 1 Polarization: 23.17 SS G_CDS: -5.89 Total: 17.28 kcal Atomic # 6 Polarization: 2.86 SS G_CDS: -1.75 Total: 1.11 kcal Atomic # 7 Polarization: -18.07 SS G_CDS: -0.06 Total: -18.13 kcal Atomic # 8 Polarization: -71.22 SS G_CDS: -2.57 Total: -73.79 kcal Atomic # 9 Polarization: -13.31 SS G_CDS: 0.18 Total: -13.14 kcal Atomic # 16 Polarization: 36.83 SS G_CDS: -0.62 Total: 36.21 kcal Total LS contribution 5.30 Total: 5.30 kcal Total: -39.74 -5.41 -45.15 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. REAL300007749408.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 233.507 kcal (2) G-P(sol) polarization free energy of solvation -39.738 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 193.769 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.412 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.151 kcal (6) G-S(sol) free energy of system = (1) + (5) 188.357 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.11 seconds