Wall clock time and date at job start Mon Jan 13 2020 18:08:58 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 1.53008 * 1 3 3 C 1.52999 * 109.46856 * 2 1 4 4 O 1.42900 * 109.47362 * 120.00292 * 2 1 3 5 5 C 1.42895 * 113.99936 * 300.00173 * 4 2 1 6 6 C 1.50702 * 109.47235 * 180.02562 * 5 4 2 7 7 O 1.21927 * 119.99406 * 359.97438 * 6 5 4 8 8 O 1.21917 * 120.00203 * 179.97438 * 6 5 4 9 9 C 1.50696 * 109.46575 * 240.00394 * 2 1 3 10 10 O 1.21289 * 120.00036 * 239.99755 * 9 2 1 11 11 N 1.34784 * 120.00566 * 60.00062 * 9 2 1 12 12 C 1.39917 * 120.00408 * 175.36115 * 11 9 2 13 13 C 1.38855 * 120.07211 * 35.33069 * 12 11 9 14 14 C 1.38135 * 119.93104 * 180.02562 * 13 12 11 15 15 C 1.38258 * 120.06890 * 0.02770 * 14 13 12 16 16 C 1.38300 * 120.14163 * 359.97438 * 15 14 13 17 Xx 1.81007 * 119.96581 * 180.02562 * 16 15 14 18 17 F 8.96557 * 105.16247 * 278.16937 * 2 1 3 19 18 F 1.61005 * 89.99693 * 314.99962 * 17 16 15 20 19 F 1.60995 * 90.00035 * 135.00171 * 17 16 15 21 20 F 1.61006 * 89.99847 * 44.99830 * 17 16 15 22 21 F 1.60997 * 90.00127 * 224.99990 * 17 16 15 23 22 C 1.38088 * 120.07246 * 359.67951 * 16 15 14 24 23 H 1.08999 * 109.46971 * 59.99704 * 1 2 3 25 24 H 1.08994 * 109.46864 * 179.97438 * 1 2 3 26 25 H 1.09006 * 109.46616 * 299.99500 * 1 2 3 27 26 H 1.08997 * 109.46799 * 60.00793 * 3 2 1 28 27 H 1.09003 * 109.47039 * 180.02562 * 3 2 1 29 28 H 1.08999 * 109.47572 * 299.99928 * 3 2 1 30 29 H 1.09005 * 109.46863 * 299.99588 * 5 4 2 31 30 H 1.09002 * 109.47751 * 59.99776 * 5 4 2 32 31 H 0.96999 * 119.99061 * 355.36116 * 11 9 2 33 32 H 1.07997 * 120.03478 * 359.97438 * 13 12 11 34 33 H 1.07993 * 119.96356 * 180.02562 * 14 13 12 35 34 H 1.07996 * 119.93025 * 179.97438 * 15 14 13 36 35 H 1.08005 * 120.03903 * 180.02562 * 23 16 15 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 2.0400 1.4425 0.0000 4 8 2.0065 -0.6737 1.1667 5 6 1.5848 -0.0775 2.3950 6 6 2.1422 -0.8647 3.5529 7 8 2.8359 -1.8457 3.3453 8 8 1.8996 -0.5206 4.6971 9 6 2.0323 -0.7103 -1.2305 10 8 2.7296 -1.6965 -1.1194 11 7 1.7067 -0.2498 -2.4547 12 6 2.2509 -0.8499 -3.5955 13 6 2.4791 -2.2193 -3.6197 14 6 3.0170 -2.8086 -4.7474 15 6 3.3286 -2.0362 -5.8509 16 6 3.1026 -0.6720 -5.8300 17 9 3.8751 1.2297 -8.5656 18 9 4.9227 -0.4295 -7.4101 19 9 2.1007 1.0986 -7.1452 20 9 2.8270 -0.7641 -8.2350 21 9 4.1964 1.4331 -6.3205 22 6 2.5585 -0.0779 -4.7085 23 1 -0.3633 0.5139 -0.8900 24 1 -0.3633 -1.0276 -0.0005 25 1 -0.3633 0.5138 0.8901 26 1 1.6767 1.9562 0.8900 27 1 3.1300 1.4425 -0.0005 28 1 1.6767 1.9564 -0.8900 29 1 1.9493 0.9486 2.4447 30 1 0.4959 -0.0790 2.4448 31 1 1.0950 0.4976 -2.5447 32 1 2.2371 -2.8230 -2.7575 33 1 3.1943 -3.8737 -4.7669 34 1 3.7494 -2.4992 -6.7312 35 1 2.3818 0.9875 -4.6928 RHF calculation, no. of doubly occupied orbitals= 63 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). 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300000674709.mol2 36 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 18:08:58 Heat of formation + Delta-G solvation = 164.021645 kcal Electronic energy + Delta-G solvation = -30835.276263 eV Core-core repulsion = 25228.565346 eV Total energy + Delta-G solvation = -5606.710917 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 330.095 amu Computer time = 4.75 seconds Orbital eigenvalues (eV) -44.31138 -44.19187 -44.08865 -44.01599 -43.50867 -42.36960 -40.71724 -39.78544 -38.55403 -36.44055 -34.99929 -33.81222 -32.54510 -30.98140 -28.87003 -28.48630 -25.47619 -24.28228 -23.24580 -21.13226 -20.39282 -19.43995 -18.14353 -18.05842 -17.29126 -17.11861 -16.87016 -16.70078 -16.09477 -15.66817 -15.45373 -15.36235 -15.22639 -15.10642 -15.01880 -14.89522 -14.68809 -14.33144 -14.12780 -14.11520 -14.09479 -14.06392 -13.87374 -13.78523 -13.61450 -13.59997 -13.53900 -13.28472 -13.21351 -12.93610 -12.51280 -12.40773 -12.22031 -12.04506 -11.82294 -11.39190 -11.02359 -10.76217 -10.63636 -10.47590 -10.36117 -9.92535 -9.67743 -5.19106 -4.74275 -3.21358 -0.72201 -0.56752 1.12762 1.27874 1.95616 2.69816 2.80669 2.90735 3.09266 3.22181 3.31850 3.61679 3.65079 3.70495 3.82519 4.09505 4.16318 4.36168 4.40113 4.50176 4.57426 4.59351 4.64900 4.72148 4.73603 4.76312 4.84990 5.10294 5.15921 5.20494 5.87647 6.21416 6.73487 7.88013 8.24505 Molecular weight = 330.09amu Principal moments of inertia in cm(-1) A = 0.024968 B = 0.002829 C = 0.002725 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1121.165904 B = 9896.036583 C =10273.451745 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.177 4.177 2 C 0.077 3.923 3 C -0.179 4.179 4 O -0.368 6.368 5 C 0.024 3.976 6 C 0.469 3.531 7 O -0.720 6.720 8 O -0.735 6.735 9 C 0.540 3.460 10 O -0.521 6.521 11 N -0.645 5.645 12 C 0.210 3.790 13 C -0.110 4.110 14 C -0.010 4.010 15 C -0.117 4.117 16 C 0.356 3.644 17 F -0.214 7.214 18 F -0.157 7.157 19 F -0.166 7.166 20 F -0.155 7.155 21 F -0.167 7.167 22 C -0.146 4.146 23 H 0.120 0.880 24 H 0.062 0.938 25 H 0.079 0.921 26 H 0.080 0.920 27 H 0.054 0.946 28 H 0.118 0.882 29 H 0.078 0.922 30 H 0.082 0.918 31 H 0.440 0.560 32 H 0.172 0.828 33 H 0.229 0.771 34 H 0.199 0.801 35 H 0.197 0.803 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.697 1.214 -23.902 24.852 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 -0.234 4.234 2 C 0.034 3.966 3 C -0.236 4.236 4 O -0.287 6.287 5 C -0.054 4.054 6 C 0.308 3.692 7 O -0.637 6.637 8 O -0.654 6.654 9 C 0.328 3.672 10 O -0.393 6.393 11 N -0.294 5.294 12 C 0.114 3.886 13 C -0.130 4.130 14 C -0.027 4.027 15 C -0.135 4.135 16 C 0.351 3.649 17 F -0.214 7.214 18 F -0.155 7.155 19 F -0.165 7.165 20 F -0.154 7.154 21 F -0.166 7.166 22 C -0.166 4.166 23 H 0.138 0.862 24 H 0.081 0.919 25 H 0.097 0.903 26 H 0.099 0.901 27 H 0.073 0.927 28 H 0.137 0.863 29 H 0.096 0.904 30 H 0.100 0.900 31 H 0.282 0.718 32 H 0.189 0.811 33 H 0.245 0.755 34 H 0.216 0.784 35 H 0.213 0.787 Dipole moment (debyes) X Y Z Total from point charges -5.962 0.148 -23.357 24.106 hybrid contribution 0.046 1.669 -0.883 1.889 sum -5.916 1.817 -24.241 25.018 Atomic orbital electron populations 1.22508 0.90630 1.04168 1.06111 1.21734 0.96801 0.93274 0.84743 1.22509 1.02214 0.92761 1.06097 1.88219 1.74439 1.53468 1.12538 1.23242 1.00034 0.97916 0.84190 1.19136 0.79464 0.83355 0.87291 1.90618 1.48313 1.35147 1.89612 1.90629 1.70857 1.77181 1.26782 1.20508 0.78859 0.83762 0.84097 1.90762 1.36496 1.25898 1.86156 1.43283 1.47004 1.37432 1.01689 1.17169 0.97043 0.89904 0.84531 1.22248 0.97131 0.92971 1.00640 1.21840 0.93736 1.01603 0.85511 1.22342 1.02144 0.85396 1.03625 1.27133 1.06661 0.75235 0.55888 2.00000 1.33780 1.98394 1.89272 1.99923 1.34663 1.96410 1.84538 1.99918 1.19341 1.97896 1.99341 1.99919 1.42778 1.81148 1.91574 1.99921 1.58176 1.94235 1.64273 1.21322 1.02311 1.05708 0.87225 0.86198 0.91909 0.90252 0.90128 0.92650 0.86314 0.90388 0.90026 0.71813 0.81056 0.75481 0.78379 0.78660 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 101. 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 -0.18 -3.07 8.15 71.98 0.59 -2.49 16 2 C 0.08 1.97 0.98 -11.54 -0.01 1.96 16 3 C -0.18 -3.40 8.15 71.98 0.59 -2.81 16 4 O -0.37 -16.00 9.05 -120.79 -1.09 -17.09 16 5 C 0.02 1.13 5.70 71.24 0.41 1.54 16 6 C 0.47 31.02 8.13 71.24 0.58 31.60 16 7 O -0.72 -53.65 17.40 25.15 0.44 -53.21 16 8 O -0.73 -52.68 18.00 19.06 0.34 -52.34 16 9 C 0.54 12.30 6.40 87.65 0.56 12.87 16 10 O -0.52 -16.79 13.95 15.98 0.22 -16.57 16 11 N -0.64 -7.07 5.12 -303.50 -1.55 -8.62 16 12 C 0.21 2.20 6.29 38.16 0.24 2.44 16 13 C -0.11 -1.05 8.70 22.39 0.19 -0.85 16 14 C -0.01 -0.03 10.04 22.25 0.22 0.19 16 15 C -0.12 -0.88 8.62 22.29 0.19 -0.69 16 16 C 0.36 5.18 4.82 22.25 0.11 5.29 16 17 F -0.21 -8.05 16.66 44.97 0.75 -7.30 16 18 F -0.16 -4.41 15.31 44.97 0.69 -3.73 16 19 F -0.17 -4.57 15.29 44.97 0.69 -3.88 16 20 F -0.16 -4.16 15.31 44.97 0.69 -3.47 16 21 F -0.17 -4.92 15.32 44.97 0.69 -4.23 16 22 C -0.15 -1.57 8.54 22.39 0.19 -1.38 16 23 H 0.12 0.75 7.47 -2.39 -0.02 0.74 16 24 H 0.06 1.26 8.14 -2.39 -0.02 1.24 16 25 H 0.08 1.46 6.54 -2.38 -0.02 1.45 16 26 H 0.08 1.58 6.54 -2.39 -0.02 1.57 16 27 H 0.05 1.27 8.14 -2.39 -0.02 1.25 16 28 H 0.12 0.97 7.67 -2.39 -0.02 0.95 16 29 H 0.08 3.16 6.42 -2.38 -0.02 3.15 16 30 H 0.08 3.25 6.42 -2.39 -0.02 3.24 16 31 H 0.44 1.26 7.68 -92.71 -0.71 0.55 16 32 H 0.17 2.26 6.24 -2.91 -0.02 2.24 16 33 H 0.23 -1.09 8.06 -2.91 -0.02 -1.11 16 34 H 0.20 0.99 7.39 -2.91 -0.02 0.97 16 35 H 0.20 1.71 7.39 -2.91 -0.02 1.69 16 Total: -1.00 -109.64 320.02 4.78 -104.86 By element: Atomic # 1 Polarization: 18.84 SS G_CDS: -0.93 Total: 17.91 kcal Atomic # 6 Polarization: 43.81 SS G_CDS: 3.86 Total: 47.67 kcal Atomic # 7 Polarization: -7.07 SS G_CDS: -1.55 Total: -8.62 kcal Atomic # 8 Polarization: -139.12 SS G_CDS: -0.09 Total: -139.21 kcal Atomic # 9 Polarization: -26.11 SS G_CDS: 3.50 Total: -22.61 kcal Total: -109.64 4.78 -104.86 kcal The number of atoms in the molecule is 35 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. REAL300000674709.mol2 36 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 268.878 kcal (2) G-P(sol) polarization free energy of solvation -109.639 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 159.238 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.784 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -104.856 kcal (6) G-S(sol) free energy of system = (1) + (5) 164.022 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.75 seconds