Wall clock time and date at job start Thu Jan 16 2020 21:40:09 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 1.53000 * 1 3 3 C 1.50696 * 112.85143 * 2 1 4 4 O 1.21919 * 119.99965 * 50.33675 * 3 2 1 5 5 O 1.21924 * 119.99890 * 230.32904 * 3 2 1 6 6 C 1.53785 * 113.60953 * 131.31020 * 2 1 3 7 7 C 1.53781 * 87.08132 * 89.11609 * 6 2 1 8 8 N 1.46499 * 113.61256 * 270.87834 * 7 6 2 9 9 S 1.65604 * 120.00202 * 265.72793 * 8 7 6 10 10 O 1.42105 * 106.40267 * 178.53970 * 9 8 7 11 11 O 1.42097 * 106.40013 * 311.45596 * 9 8 7 12 12 C 1.76195 * 107.21924 * 64.99930 * 9 8 7 13 13 C 1.38238 * 119.99732 * 270.27541 * 12 9 8 14 14 C 1.38241 * 119.99972 * 180.02562 * 13 12 9 15 15 C 1.38239 * 119.99691 * 359.97438 * 14 13 12 16 Xx 1.81001 * 119.99657 * 179.97438 * 15 14 13 17 16 F 8.85982 * 89.52672 * 105.27725 * 2 1 3 18 17 F 1.60997 * 89.99991 * 135.00008 * 16 15 14 19 18 F 1.61003 * 90.00180 * 314.99761 * 16 15 14 20 19 F 1.61000 * 89.99859 * 224.99834 * 16 15 14 21 20 F 1.61000 * 90.00141 * 44.99834 * 16 15 14 22 21 C 1.38230 * 120.00294 * 359.95334 * 15 14 13 23 22 C 1.38232 * 120.00410 * 89.99873 * 12 9 8 24 23 C 1.53771 * 87.08401 * 25.43123 * 7 6 2 25 24 H 1.08996 * 109.47780 * 198.15009 * 1 2 3 26 25 H 1.09002 * 109.47258 * 318.15480 * 1 2 3 27 26 H 1.09008 * 109.46937 * 78.15101 * 1 2 3 28 27 H 1.09000 * 113.60596 * 203.66436 * 6 2 1 29 28 H 1.08993 * 113.61399 * 334.56196 * 6 2 1 30 29 H 1.08997 * 113.61439 * 140.06754 * 7 6 2 31 30 H 0.97005 * 120.00186 * 85.71895 * 8 7 6 32 31 H 1.08002 * 120.00314 * 359.97432 * 13 12 9 33 32 H 1.08001 * 120.00082 * 179.97438 * 14 13 12 34 33 H 1.07994 * 120.00185 * 180.02562 * 22 15 14 35 34 H 1.08006 * 119.99897 * 0.20940 * 23 12 9 36 35 H 1.09004 * 113.61258 * 220.02273 * 24 7 6 37 36 H 1.08997 * 113.62033 * 89.11601 * 24 7 6 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 1.5300 0.0000 0.0000 3 6 2.1152 1.3887 0.0000 4 8 1.7309 2.2121 0.8128 5 8 2.9731 1.6887 -0.8128 6 6 2.1459 -0.9302 1.0585 7 6 2.0928 -2.0426 -0.0020 8 7 0.8347 -2.7931 -0.0028 9 16 0.7105 -4.2021 0.8585 10 8 -0.6227 -4.6623 0.6850 11 8 1.8511 -4.9799 0.5220 12 6 0.8759 -3.7878 2.5630 13 6 2.1264 -3.7719 3.1522 14 6 2.2562 -3.4474 4.4897 15 6 1.1355 -3.1383 5.2378 16 9 1.4568 -2.3344 8.5464 17 9 0.2959 -1.4763 6.7873 18 9 2.3150 -3.9519 7.1911 19 9 0.0604 -3.6720 7.3419 20 9 2.5505 -1.7562 6.6364 21 6 -0.1147 -3.1527 4.6483 22 6 -0.2440 -3.4731 3.3098 23 6 2.1460 -0.9282 -1.0602 24 1 -0.3634 -0.9765 0.3201 25 1 -0.3634 0.7656 0.6856 26 1 -0.3633 0.2110 -1.0058 27 1 3.1590 -0.6512 1.3483 28 1 1.4944 -1.1105 1.9134 29 1 2.9709 -2.6885 -0.0016 30 1 0.0743 -2.4647 -0.5076 31 1 3.0018 -4.0138 2.5679 32 1 3.2330 -3.4354 4.9501 33 1 -0.9900 -2.9108 5.2326 34 1 -1.2208 -3.4845 2.8492 35 1 1.4944 -1.1069 -1.9156 36 1 3.1590 -0.6486 -1.3496 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 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 REAL300017769098.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 21:40:09 Heat of formation + Delta-G solvation = 230.019139 kcal Electronic energy + Delta-G solvation = -34133.863237 eV Core-core repulsion = 28335.402673 eV Total energy + Delta-G solvation = -5798.460564 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 38.79 seconds Orbital eigenvalues (eV) -43.20883 -43.03871 -43.01119 -42.89028 -42.60475 -40.59906 -39.74453 -37.76567 -36.39410 -36.38286 -32.78475 -32.58923 -32.29843 -32.27969 -28.66372 -25.35517 -24.21699 -23.90304 -23.29132 -20.22569 -20.13289 -18.97454 -17.88719 -17.19401 -16.89857 -16.09906 -15.92433 -15.75190 -15.18802 -15.01206 -14.90652 -14.70297 -13.96351 -13.78481 -13.58523 -13.57221 -13.40925 -13.36254 -13.08475 -12.97351 -12.92628 -12.88457 -12.81292 -12.74956 -12.73566 -12.64266 -12.60288 -12.52999 -12.44375 -12.41522 -12.20906 -11.87162 -11.58892 -11.25092 -11.20825 -11.01010 -10.87867 -10.58334 -10.47024 -10.18382 -10.14001 -9.76698 -9.44729 -7.67705 -7.57294 -7.01302 -4.12296 -3.61492 -2.73901 -0.76027 -0.16438 -0.14654 1.93854 2.49339 3.10077 3.16954 3.28803 3.42875 3.84356 4.15876 4.32922 4.36797 4.58645 4.63801 4.66984 4.90614 4.92008 5.05341 5.19302 5.21550 5.29974 5.71088 5.84360 6.10055 6.12491 6.21516 6.30258 6.43870 6.60893 6.65248 6.71010 6.97014 7.14117 10.51488 10.90228 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.010331 B = 0.004188 C = 0.003365 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2709.686207 B = 6684.514984 C = 8318.454302 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.117 4.117 2 C -0.151 4.151 3 C 0.505 3.495 4 O -0.696 6.696 5 O -0.695 6.695 6 C -0.132 4.132 7 C 0.105 3.895 8 N -1.084 6.084 9 S 2.700 3.300 10 O -0.946 6.946 11 O -0.938 6.938 12 C -0.673 4.673 13 C 0.041 3.959 14 C -0.127 4.127 15 C 0.417 3.583 16 F -0.132 7.132 17 F -0.156 7.156 18 F -0.175 7.175 19 F -0.175 7.175 20 F -0.152 7.152 21 C -0.128 4.128 22 C 0.040 3.960 23 C -0.105 4.105 24 H 0.043 0.957 25 H 0.064 0.936 26 H 0.050 0.950 27 H 0.091 0.909 28 H 0.061 0.939 29 H 0.103 0.897 30 H 0.425 0.575 31 H 0.194 0.806 32 H 0.191 0.809 33 H 0.189 0.811 34 H 0.193 0.807 35 H 0.065 0.935 36 H 0.106 0.894 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.104 -18.264 2.794 19.168 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 -0.174 4.174 2 C -0.154 4.154 3 C 0.340 3.660 4 O -0.611 6.611 5 O -0.611 6.611 6 C -0.171 4.171 7 C -0.002 4.002 8 N -0.848 5.848 9 S 2.783 3.217 10 O -0.936 6.936 11 O -0.928 6.928 12 C -0.754 4.754 13 C 0.023 3.977 14 C -0.145 4.145 15 C 0.410 3.590 16 F -0.132 7.132 17 F -0.154 7.154 18 F -0.173 7.173 19 F -0.173 7.173 20 F -0.150 7.150 21 C -0.146 4.146 22 C 0.022 3.978 23 C -0.144 4.144 24 H 0.061 0.939 25 H 0.083 0.917 26 H 0.069 0.931 27 H 0.109 0.891 28 H 0.080 0.920 29 H 0.121 0.879 30 H 0.264 0.736 31 H 0.211 0.789 32 H 0.208 0.792 33 H 0.206 0.794 34 H 0.210 0.790 35 H 0.084 0.916 36 H 0.124 0.876 Dipole moment (debyes) X Y Z Total from point charges -4.920 -18.786 2.583 19.590 hybrid contribution -0.281 0.781 2.029 2.192 sum -5.201 -18.004 4.611 19.300 Atomic orbital electron populations 1.21499 0.94002 1.00322 1.01597 1.23081 0.95888 1.01538 0.94852 1.17907 0.81173 0.84748 0.82194 1.90629 1.69937 1.52763 1.47809 1.90619 1.40469 1.82211 1.47788 1.23303 1.02105 0.95608 0.96130 1.22125 0.83955 0.93029 1.01088 1.55385 1.22242 1.44187 1.62992 1.02161 0.73993 0.73071 0.72463 1.93639 1.36500 1.78715 1.84733 1.93640 1.51871 1.66314 1.80962 1.32043 0.99299 1.14463 1.29612 1.21278 0.97989 0.89811 0.88659 1.21951 1.00943 1.00650 0.90947 1.27144 0.94572 0.98905 0.38409 1.99999 1.14194 1.99282 1.99739 1.99922 1.30934 1.89780 1.94751 1.99921 1.36052 1.85311 1.96012 1.99919 1.24352 1.96174 1.96839 1.99923 1.24563 1.97935 1.92592 1.21920 0.97123 1.02042 0.93539 1.21216 1.00102 0.89367 0.87107 1.23061 1.03575 0.92390 0.95421 0.93864 0.91688 0.93135 0.89064 0.92006 0.87943 0.73587 0.78932 0.79211 0.79359 0.79014 0.91613 0.87620 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 794. 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 -0.12 -2.02 8.68 37.16 0.32 -1.69 16 2 C -0.15 -3.10 1.30 -154.84 -0.20 -3.30 16 3 C 0.50 15.04 7.15 36.00 0.26 15.30 16 4 O -0.70 -23.44 17.52 -20.22 -0.35 -23.79 16 5 O -0.69 -22.86 16.81 -20.23 -0.34 -23.20 16 6 C -0.13 -2.08 6.98 -25.92 -0.18 -2.27 16 7 C 0.10 1.28 4.47 -67.12 -0.30 0.98 16 8 N -1.08 -10.23 4.80 -4.20 -0.02 -10.25 16 9 S 2.70 22.32 5.74 -107.50 -0.62 21.70 16 10 O -0.95 -9.30 17.28 -57.17 -0.99 -10.28 16 11 O -0.94 -9.67 16.81 -57.17 -0.96 -10.63 16 12 C -0.67 -4.51 5.61 -39.58 -0.22 -4.73 16 13 C 0.04 0.25 9.52 -39.58 -0.38 -0.13 16 14 C -0.13 -0.94 8.62 -39.58 -0.34 -1.28 16 15 C 0.42 4.12 4.82 -39.58 -0.19 3.93 16 16 F -0.13 -2.55 16.66 2.25 0.04 -2.51 16 17 F -0.16 -2.55 15.31 2.25 0.03 -2.52 16 18 F -0.17 -2.69 15.32 2.25 0.03 -2.66 16 19 F -0.17 -2.67 15.32 2.25 0.03 -2.64 16 20 F -0.15 -2.51 15.31 2.25 0.03 -2.48 16 21 C -0.13 -0.92 8.62 -39.58 -0.34 -1.27 16 22 C 0.04 0.23 9.52 -39.58 -0.38 -0.15 16 23 C -0.11 -1.76 6.71 -25.92 -0.17 -1.93 16 24 H 0.04 0.53 5.36 -51.93 -0.28 0.25 16 25 H 0.06 1.28 7.72 -51.93 -0.40 0.88 16 26 H 0.05 0.83 8.14 -51.92 -0.42 0.41 16 27 H 0.09 1.53 8.10 -51.93 -0.42 1.11 16 28 H 0.06 0.83 7.76 -51.93 -0.40 0.43 16 29 H 0.10 1.02 7.83 -51.93 -0.41 0.61 16 30 H 0.42 3.64 6.90 -34.47 -0.24 3.40 16 31 H 0.19 0.67 7.62 -52.49 -0.40 0.27 16 32 H 0.19 1.17 7.40 -52.49 -0.39 0.78 16 33 H 0.19 1.11 7.40 -52.49 -0.39 0.72 16 34 H 0.19 0.56 7.62 -52.48 -0.40 0.16 16 35 H 0.07 0.98 8.10 -51.93 -0.42 0.56 16 36 H 0.11 1.98 7.45 -51.93 -0.39 1.59 16 LS Contribution 336.27 15.07 5.07 5.07 Total: -1.00 -44.43 336.27 -5.12 -49.55 By element: Atomic # 1 Polarization: 16.14 SS G_CDS: -4.95 Total: 11.18 kcal Atomic # 6 Polarization: 5.58 SS G_CDS: -2.13 Total: 3.46 kcal Atomic # 7 Polarization: -10.23 SS G_CDS: -0.02 Total: -10.25 kcal Atomic # 8 Polarization: -65.27 SS G_CDS: -2.64 Total: -67.91 kcal Atomic # 9 Polarization: -12.97 SS G_CDS: 0.18 Total: -12.80 kcal Atomic # 16 Polarization: 22.32 SS G_CDS: -0.62 Total: 21.70 kcal Total LS contribution 5.07 Total: 5.07 kcal Total: -44.43 -5.12 -49.55 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. REAL300017769098.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 279.564 kcal (2) G-P(sol) polarization free energy of solvation -44.428 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 235.137 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.117 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.545 kcal (6) G-S(sol) free energy of system = (1) + (5) 230.019 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 38.79 seconds