Wall clock time and date at job start Tue Jan 14 2020 11:58:24 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 * 109.47164 * 2 1 4 4 N 1.46498 * 109.47113 * 174.99658 * 3 2 1 5 5 C 1.34781 * 120.00367 * 179.97438 * 4 3 2 6 6 O 1.21287 * 119.99659 * 0.02562 * 5 4 3 7 7 C 1.50697 * 120.00106 * 180.02562 * 5 4 3 8 Xx 1.81002 * 109.46976 * 180.02562 * 7 5 4 9 8 F 7.87923 * 132.12547 * 2.60752 * 2 1 3 10 9 F 1.61005 * 89.99978 * 314.99994 * 8 7 5 11 10 F 1.60998 * 90.00194 * 135.00149 * 8 7 5 12 11 F 1.61003 * 90.00171 * 45.00023 * 8 7 5 13 12 F 1.60996 * 89.99711 * 225.00243 * 8 7 5 14 13 N 1.46500 * 109.46998 * 120.00051 * 2 1 3 15 14 C 1.34770 * 119.99955 * 84.99585 * 14 2 1 16 15 O 1.21279 * 120.00155 * 0.02562 * 15 14 2 17 16 C 1.50699 * 119.99961 * 180.02562 * 15 14 2 18 17 S 1.81006 * 109.47324 * 180.02562 * 17 15 14 19 18 C 1.76198 * 100.00357 * 180.02562 * 18 17 15 20 19 N 1.30186 * 125.67375 * 0.30276 * 19 18 17 21 20 N 1.40171 * 108.03171 * 180.02562 * 20 19 18 22 21 C 1.34908 * 107.40932 * 0.02562 * 21 20 19 23 22 O 1.21829 * 126.21032 * 179.97438 * 22 21 20 24 23 N 1.34794 * 107.57413 * 359.73490 * 22 21 20 25 24 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 26 25 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 27 26 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 28 27 H 1.09000 * 109.47050 * 239.99996 * 2 1 3 29 28 H 1.09002 * 109.47223 * 295.00080 * 3 2 1 30 29 H 1.09006 * 109.47396 * 55.00290 * 3 2 1 31 30 H 0.97004 * 120.00154 * 0.02562 * 4 3 2 32 31 H 1.09000 * 109.46985 * 300.00288 * 7 5 4 33 32 H 1.08998 * 109.46839 * 60.00494 * 7 5 4 34 33 H 0.96997 * 120.00110 * 265.00363 * 14 2 1 35 34 H 1.09002 * 109.47098 * 300.00283 * 17 15 14 36 35 H 1.08999 * 109.47446 * 60.00244 * 17 15 14 37 36 H 0.96999 * 126.29837 * 179.97438 * 21 20 19 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 7 3.5001 1.4442 0.1205 5 6 4.1732 2.6117 0.1414 6 8 3.5701 3.6609 0.0610 7 6 5.6751 2.6134 0.2648 8 9 6.8151 5.8378 0.2659 9 9 5.3024 4.6651 -0.9681 10 9 7.2547 3.9747 1.4978 11 9 5.1161 4.7309 1.3003 12 9 7.4409 3.9089 -0.7705 13 7 2.0184 -0.6906 1.1962 14 6 2.1470 -2.0322 1.1944 15 8 1.8589 -2.6677 0.2024 16 6 2.6487 -2.7426 2.4250 17 16 2.7104 -4.5241 2.1104 18 6 3.3120 -5.0892 3.6671 19 7 3.5930 -4.3362 4.6911 20 7 4.0409 -5.1649 5.7292 21 6 4.0120 -6.4343 5.2733 22 8 4.3327 -7.4304 5.8970 23 7 3.5588 -6.4008 4.0043 24 1 -0.3633 0.5139 -0.8900 25 1 -0.3633 -1.0276 0.0005 26 1 -0.3633 0.5138 0.8900 27 1 1.8934 -0.5138 -0.8900 28 1 1.7517 1.9298 -0.9314 29 1 1.6055 1.9816 0.8419 30 1 3.9825 0.6051 0.1844 31 1 5.9637 2.1262 1.1961 32 1 6.1094 2.0742 -0.5771 33 1 2.2490 -0.1824 1.9895 34 1 3.6479 -2.3826 2.6705 35 1 1.9758 -2.5438 3.2592 36 1 4.3209 -4.8783 6.6126 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300024750404.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:58:24 Heat of formation + Delta-G solvation = 240.328616 kcal Electronic energy + Delta-G solvation = -32413.499914 eV Core-core repulsion = 26489.615853 eV Total energy + Delta-G solvation = -5923.884061 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 366.080 amu Computer time = 21.96 seconds Orbital eigenvalues (eV) -44.24954 -44.08957 -43.87906 -43.79497 -43.18661 -41.56477 -41.44738 -40.68501 -37.66184 -37.31408 -35.28196 -32.99957 -32.27299 -31.22676 -30.51041 -29.59554 -26.92542 -23.44979 -22.86694 -22.07459 -21.73182 -21.45509 -19.08499 -18.65326 -18.07546 -17.85006 -17.43120 -17.14586 -16.76051 -16.48027 -16.22303 -15.82492 -15.60262 -15.17735 -14.98580 -14.85885 -14.63960 -14.58422 -14.49851 -14.17219 -14.06713 -13.98638 -13.92830 -13.82574 -13.67694 -13.60997 -13.55855 -13.40715 -13.37120 -13.32963 -13.13021 -12.96663 -12.91261 -12.20852 -12.04227 -11.64233 -11.55673 -11.52274 -11.09431 -11.04943 -10.81929 -10.68426 -10.54245 -10.24035 -10.18860 -8.90304 -8.33444 -4.99996 -4.53071 -2.83274 0.38566 0.85233 1.12775 1.28133 1.51544 1.57004 2.10615 2.68260 2.82372 2.89719 3.10388 3.17452 3.49402 3.72627 4.04226 4.16246 4.27415 4.48147 4.58006 4.65153 4.75895 4.81180 4.90302 5.02580 5.36338 5.38501 5.43103 5.85999 5.98584 6.40801 6.41713 6.55045 7.13799 7.75770 7.93551 Molecular weight = 366.08amu Principal moments of inertia in cm(-1) A = 0.011298 B = 0.002129 C = 0.001874 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2477.748737 B =13149.581544 C =14934.144195 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.165 4.165 2 C 0.140 3.860 3 C 0.120 3.880 4 N -0.687 5.687 5 C 0.469 3.531 6 O -0.505 6.505 7 C 0.372 3.628 8 F -0.243 7.243 9 F -0.130 7.130 10 F -0.190 7.190 11 F -0.129 7.129 12 F -0.190 7.190 13 N -0.708 5.708 14 C 0.549 3.451 15 O -0.552 6.552 16 C -0.146 4.146 17 S 0.055 5.945 18 C 0.190 3.810 19 N -0.373 5.373 20 N -0.576 5.576 21 C 0.554 3.446 22 O -0.689 6.689 23 N -0.694 5.694 24 H 0.085 0.915 25 H 0.048 0.952 26 H 0.071 0.929 27 H 0.100 0.900 28 H 0.102 0.898 29 H 0.093 0.907 30 H 0.429 0.571 31 H 0.246 0.754 32 H 0.247 0.753 33 H 0.420 0.580 34 H 0.141 0.859 35 H 0.127 0.873 36 H 0.420 0.580 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.488 21.635 -13.932 25.968 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 -0.223 4.223 2 C 0.035 3.965 3 C -0.002 4.002 4 N -0.343 5.343 5 C 0.252 3.748 6 O -0.381 6.381 7 C 0.329 3.671 8 F -0.243 7.243 9 F -0.129 7.129 10 F -0.189 7.189 11 F -0.128 7.128 12 F -0.189 7.189 13 N -0.363 5.363 14 C 0.334 3.666 15 O -0.430 6.430 16 C -0.298 4.298 17 S 0.279 5.721 18 C -0.201 4.201 19 N -0.216 5.216 20 N -0.326 5.326 21 C 0.246 3.754 22 O -0.576 6.576 23 N -0.467 5.467 24 H 0.103 0.897 25 H 0.067 0.933 26 H 0.090 0.910 27 H 0.118 0.882 28 H 0.120 0.880 29 H 0.112 0.888 30 H 0.268 0.732 31 H 0.263 0.737 32 H 0.263 0.737 33 H 0.258 0.742 34 H 0.159 0.841 35 H 0.145 0.855 36 H 0.263 0.737 Dipole moment (debyes) X Y Z Total from point charges -4.366 20.920 -15.454 26.373 hybrid contribution 1.168 0.923 2.734 3.113 sum -3.199 21.843 -12.720 25.478 Atomic orbital electron populations 1.22125 0.93597 1.02604 1.04018 1.21250 0.95341 0.90801 0.89084 1.21953 0.76970 0.95764 1.05528 1.45594 1.08443 1.07065 1.73198 1.20529 0.89088 0.85802 0.79361 1.91075 1.68406 1.31703 1.46956 1.32603 0.91202 0.25716 1.17584 2.00000 1.29889 1.94972 1.99427 1.99919 1.20170 1.97873 1.94888 1.99919 1.50235 1.76705 1.92020 1.99919 1.16241 1.97701 1.98939 1.99919 1.45305 1.75751 1.97883 1.45839 1.67396 1.05275 1.17829 1.19493 0.76832 0.83086 0.87197 1.90783 1.50287 1.66437 1.35447 1.23651 1.09049 0.95468 1.01596 1.85794 1.81189 1.01603 1.03477 1.26860 1.00508 0.92704 1.00039 1.76812 1.30650 1.17293 0.96835 1.48435 1.62945 1.06565 1.14615 1.19728 0.84632 0.83686 0.87403 1.90641 1.64853 1.36373 1.65775 1.74245 1.41371 1.17089 1.14042 0.89658 0.93321 0.90996 0.88201 0.88014 0.88849 0.73155 0.73724 0.73709 0.74197 0.84125 0.85480 0.73710 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 469. 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 -0.16 -0.82 9.48 71.98 0.68 -0.14 16 2 C 0.14 0.30 2.73 44.99 0.12 0.42 16 3 C 0.12 -0.16 5.23 86.38 0.45 0.29 16 4 N -0.69 3.37 5.39 -463.05 -2.49 0.87 16 5 C 0.47 0.55 7.15 87.66 0.63 1.17 16 6 O -0.51 -7.09 12.46 -3.05 -0.04 -7.13 16 7 C 0.37 -1.32 5.47 71.24 0.39 -0.93 16 8 F -0.24 -8.53 16.66 44.97 0.75 -7.78 16 9 F -0.13 -3.06 13.71 44.97 0.62 -2.44 16 10 F -0.19 -3.89 15.87 44.97 0.71 -3.18 16 11 F -0.13 -3.07 13.71 44.97 0.62 -2.46 16 12 F -0.19 -3.81 15.88 44.97 0.71 -3.09 16 13 N -0.71 -2.65 4.52 -442.54 -2.00 -4.65 16 14 C 0.55 7.94 7.81 87.66 0.68 8.62 16 15 O -0.55 -12.68 15.52 -3.03 -0.05 -12.73 16 16 C -0.15 -2.83 5.67 71.24 0.40 -2.42 16 17 S 0.05 1.88 21.45 -56.49 -1.21 0.67 16 18 C 0.19 9.07 8.33 179.50 1.49 10.56 16 19 N -0.37 -16.85 11.98 -56.74 -0.68 -17.53 16 20 N -0.58 -29.00 7.39 -184.36 -1.36 -30.36 16 21 C 0.55 34.02 9.41 179.01 1.68 35.71 16 22 O -0.69 -46.79 18.06 -4.76 -0.09 -46.87 16 23 N -0.69 -41.22 11.63 -323.75 -3.77 -44.98 16 24 H 0.08 0.23 8.14 -2.39 -0.02 0.21 16 25 H 0.05 0.55 8.14 -2.39 -0.02 0.53 16 26 H 0.07 0.27 8.14 -2.39 -0.02 0.25 16 27 H 0.10 0.42 7.58 -2.39 -0.02 0.40 16 28 H 0.10 -0.05 8.14 -2.39 -0.02 -0.07 16 29 H 0.09 -0.07 8.14 -2.38 -0.02 -0.09 16 30 H 0.43 -4.62 8.14 -92.71 -0.75 -5.37 16 31 H 0.25 -3.68 7.65 -2.39 -0.02 -3.70 16 32 H 0.25 -3.73 7.65 -2.39 -0.02 -3.75 16 33 H 0.42 -0.69 8.60 -92.71 -0.80 -1.48 16 34 H 0.14 2.13 8.14 -2.39 -0.02 2.11 16 35 H 0.13 2.36 8.14 -2.40 -0.02 2.34 16 36 H 0.42 18.09 8.96 -213.28 -1.91 16.18 16 Total: -1.00 -115.43 351.10 -5.39 -120.82 By element: Atomic # 1 Polarization: 11.21 SS G_CDS: -3.65 Total: 7.56 kcal Atomic # 6 Polarization: 46.75 SS G_CDS: 6.54 Total: 53.29 kcal Atomic # 7 Polarization: -86.36 SS G_CDS: -10.30 Total: -96.66 kcal Atomic # 8 Polarization: -66.56 SS G_CDS: -0.17 Total: -66.73 kcal Atomic # 9 Polarization: -22.37 SS G_CDS: 3.41 Total: -18.96 kcal Atomic # 16 Polarization: 1.88 SS G_CDS: -1.21 Total: 0.67 kcal Total: -115.43 -5.39 -120.82 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. REAL300024750404.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 361.150 kcal (2) G-P(sol) polarization free energy of solvation -115.434 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 245.715 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.387 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -120.821 kcal (6) G-S(sol) free energy of system = (1) + (5) 240.329 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 21.96 seconds