Wall clock time and date at job start Mon Jan 13 2020 17:45:54 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 1.53003 * 1 3 3 O 1.42904 * 109.47327 * 2 1 4 4 C 1.42901 * 113.99875 * 267.42618 * 3 2 1 5 5 C 1.53002 * 109.46852 * 98.12015 * 4 3 2 6 6 C 1.50692 * 109.46747 * 218.12020 * 4 3 2 7 7 O 1.21294 * 120.00269 * 359.97438 * 6 4 3 8 8 N 1.34779 * 120.00070 * 180.02562 * 6 4 3 9 9 C 1.39927 * 120.00368 * 184.95612 * 8 6 4 10 10 C 1.38852 * 120.06738 * 34.48815 * 9 8 6 11 11 C 1.38136 * 119.92726 * 180.02562 * 10 9 8 12 12 C 1.38254 * 120.07149 * 0.02562 * 11 10 9 13 13 C 1.38312 * 120.14327 * 359.97438 * 12 11 10 14 Xx 1.80989 * 119.96607 * 180.02562 * 13 12 11 15 14 F 9.02761 * 164.64493 * 200.18129 * 4 1 2 16 15 F 1.60999 * 90.00233 * 315.00147 * 14 13 12 17 16 F 1.60998 * 90.00110 * 134.99781 * 14 13 12 18 17 F 1.61005 * 90.00315 * 44.99906 * 14 13 12 19 18 F 1.60995 * 90.00028 * 224.99952 * 14 13 12 20 19 C 1.38089 * 120.06460 * 359.67905 * 13 12 11 21 20 C 1.50701 * 109.47015 * 120.00367 * 2 1 3 22 21 O 1.21921 * 120.00069 * 64.99204 * 21 2 1 23 22 O 1.21921 * 119.99697 * 245.00140 * 21 2 1 24 23 H 1.08998 * 109.46823 * 58.94075 * 1 2 3 25 24 H 1.08996 * 109.47553 * 178.94450 * 1 2 3 26 25 H 1.08996 * 109.46748 * 298.94736 * 1 2 3 27 26 H 1.09005 * 109.46680 * 240.00028 * 2 1 3 28 27 H 1.08996 * 109.47140 * 338.12280 * 4 3 2 29 28 H 1.09000 * 109.47026 * 176.37232 * 5 4 3 30 29 H 1.08990 * 109.47296 * 296.37639 * 5 4 3 31 30 H 1.09006 * 109.46910 * 56.38000 * 5 4 3 32 31 H 0.97000 * 119.99601 * 4.95750 * 8 6 4 33 32 H 1.07998 * 120.03710 * 359.97438 * 10 9 8 34 33 H 1.08005 * 119.96072 * 180.02562 * 11 10 9 35 34 H 1.08003 * 119.93059 * 179.97438 * 12 11 10 36 35 H 1.08003 * 120.03434 * 180.02562 * 20 13 12 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 8 2.0064 1.3473 0.0000 4 6 2.2555 1.8757 -1.3042 5 6 1.0578 2.7166 -1.7509 6 6 3.4902 2.7388 -1.2690 7 8 4.0970 2.8873 -0.2293 8 7 3.9197 3.3467 -2.3926 9 6 5.1218 4.0629 -2.3849 10 6 6.1835 3.6318 -1.6006 11 6 7.3687 4.3413 -1.5948 12 6 7.4983 5.4799 -2.3683 13 6 6.4426 5.9120 -3.1506 14 9 6.7748 8.7271 -5.0634 15 9 7.3015 8.1652 -2.9196 16 9 5.9342 6.6403 -5.4042 17 9 8.0671 6.9006 -4.6512 18 9 5.1685 7.9049 -3.6725 19 6 5.2577 5.2031 -3.1663 20 6 2.0323 -0.7105 1.2304 21 8 1.8147 -1.9009 1.3785 22 8 2.6562 -0.0948 2.0779 23 1 -0.3633 0.5302 -0.8803 24 1 -0.3634 -1.0274 -0.0189 25 1 -0.3633 0.4974 0.8993 26 1 1.8933 -0.5139 -0.8901 27 1 2.4054 1.0554 -2.0060 28 1 1.2739 3.1720 -2.7173 29 1 0.1784 2.0788 -1.8383 30 1 0.8681 3.4983 -1.0152 31 1 3.3955 3.2877 -3.2066 32 1 6.0824 2.7432 -0.9952 33 1 8.1949 4.0062 -0.9853 34 1 8.4258 6.0331 -2.3617 35 1 4.4338 5.5407 -3.7776 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. 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=WATER REAL300000674690.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 17:45:54 Heat of formation + Delta-G solvation = 160.972714 kcal Electronic energy + Delta-G solvation = -30634.358931 eV Core-core repulsion = 25027.515802 eV Total energy + Delta-G solvation = -5606.843129 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 330.095 amu Computer time = 27.96 seconds Orbital eigenvalues (eV) -44.31393 -44.19605 -44.09035 -44.01999 -43.51442 -42.22881 -40.58253 -39.85846 -38.26672 -36.35554 -34.92841 -33.35341 -32.56606 -31.60957 -30.66288 -25.97817 -25.05266 -24.29922 -23.66917 -21.51003 -20.48217 -19.39399 -18.27740 -18.09027 -17.40084 -17.07345 -16.95334 -16.29114 -15.94822 -15.65875 -15.39984 -15.27522 -15.16064 -15.09795 -15.00690 -14.83973 -14.68099 -14.33349 -14.13494 -14.10566 -14.07182 -14.01859 -13.87195 -13.71717 -13.61142 -13.54216 -13.45535 -13.24071 -13.22070 -12.74590 -12.43163 -12.34297 -12.22370 -12.06363 -11.82591 -11.39917 -11.34304 -10.87049 -10.65525 -10.38565 -10.28565 -9.89732 -9.41834 -5.19486 -4.74577 -3.22731 -0.73652 -0.56748 1.19327 1.33871 1.96092 2.71238 2.80506 2.97523 3.10753 3.23093 3.35050 3.59577 3.71105 3.89348 3.97225 4.03395 4.16944 4.23338 4.38349 4.42786 4.60886 4.65848 4.71309 4.73330 4.83340 4.85252 4.93149 5.14462 5.23226 5.31387 5.93047 6.27646 6.80356 7.95943 8.32527 Molecular weight = 330.09amu Principal moments of inertia in cm(-1) A = 0.025449 B = 0.002779 C = 0.002620 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1099.969043 B =10072.440768 C =10684.520199 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.145 4.145 2 C 0.037 3.963 3 O -0.362 6.362 4 C 0.054 3.946 5 C -0.165 4.165 6 C 0.517 3.483 7 O -0.524 6.524 8 N -0.647 5.647 9 C 0.213 3.787 10 C -0.113 4.113 11 C -0.009 4.009 12 C -0.118 4.118 13 C 0.359 3.641 14 F -0.214 7.214 15 F -0.157 7.157 16 F -0.165 7.165 17 F -0.156 7.156 18 F -0.167 7.167 19 C -0.146 4.146 20 C 0.468 3.532 21 O -0.734 6.734 22 O -0.722 6.722 23 H 0.102 0.898 24 H 0.064 0.936 25 H 0.040 0.960 26 H 0.087 0.913 27 H 0.123 0.877 28 H 0.112 0.888 29 H 0.086 0.914 30 H 0.056 0.944 31 H 0.440 0.560 32 H 0.164 0.836 33 H 0.227 0.773 34 H 0.200 0.800 35 H 0.198 0.802 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.430 10.963 -16.494 20.823 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 -0.023 4.023 3 O -0.280 6.280 4 C -0.008 4.008 5 C -0.222 4.222 6 C 0.305 3.695 7 O -0.397 6.397 8 N -0.298 5.298 9 C 0.117 3.883 10 C -0.133 4.133 11 C -0.026 4.026 12 C -0.136 4.136 13 C 0.353 3.647 14 F -0.214 7.214 15 F -0.156 7.156 16 F -0.164 7.164 17 F -0.155 7.155 18 F -0.166 7.166 19 C -0.166 4.166 20 C 0.307 3.693 21 O -0.654 6.654 22 O -0.639 6.639 23 H 0.120 0.880 24 H 0.083 0.917 25 H 0.059 0.941 26 H 0.104 0.896 27 H 0.140 0.860 28 H 0.131 0.869 29 H 0.105 0.895 30 H 0.076 0.924 31 H 0.283 0.717 32 H 0.181 0.819 33 H 0.243 0.757 34 H 0.217 0.783 35 H 0.214 0.786 Dipole moment (debyes) X Y Z Total from point charges 6.904 10.858 -15.175 19.896 hybrid contribution -0.336 1.057 -1.224 1.652 sum 6.568 11.915 -16.399 21.308 Atomic orbital electron populations 1.22021 0.92691 1.02614 1.02882 1.23138 0.96689 0.82257 1.00204 1.88187 1.85873 1.27733 1.26192 1.22453 0.92915 0.97660 0.87738 1.22379 0.96540 1.00384 1.02894 1.21358 0.86142 0.79409 0.82543 1.90815 1.57216 1.59808 1.31818 1.43458 1.21625 1.49924 1.14765 1.17183 0.87681 0.87427 0.96056 1.22087 0.91353 1.02022 0.97854 1.21779 0.99154 0.87745 0.93961 1.22302 1.00358 0.96264 0.94680 1.27151 0.97233 0.57741 0.82584 2.00000 1.91346 1.74034 1.56010 1.99923 1.98526 1.88125 1.29004 1.99918 1.99487 1.53321 1.63685 1.99919 1.75715 1.60120 1.79712 1.99921 1.71927 1.91744 1.53008 1.21313 0.98383 0.91927 1.04985 1.19259 0.78459 0.85306 0.86316 1.90613 1.69399 1.21453 1.83935 1.90618 1.50935 1.72625 1.49710 0.87994 0.91725 0.94116 0.89574 0.85954 0.86902 0.89499 0.92443 0.71717 0.81900 0.75663 0.78344 0.78554 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 670. 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 -5.28 9.51 71.98 0.68 -4.59 16 2 C 0.04 1.66 3.22 29.85 0.10 1.76 16 3 O -0.36 -15.20 8.69 -120.80 -1.05 -16.25 16 4 C 0.05 1.31 3.20 29.85 0.10 1.40 16 5 C -0.16 -2.55 9.47 71.98 0.68 -1.87 16 6 C 0.52 12.25 6.97 87.65 0.61 12.86 16 7 O -0.52 -18.23 14.26 15.97 0.23 -18.00 16 8 N -0.65 -7.75 5.25 -303.50 -1.59 -9.34 16 9 C 0.21 2.58 6.26 38.15 0.24 2.82 16 10 C -0.11 -1.35 8.65 22.39 0.19 -1.15 16 11 C -0.01 -0.05 10.04 22.25 0.22 0.17 16 12 C -0.12 -1.06 8.62 22.29 0.19 -0.87 16 13 C 0.36 5.62 4.82 22.25 0.11 5.72 16 14 F -0.21 -8.12 16.66 44.97 0.75 -7.37 16 15 F -0.16 -4.53 15.31 44.97 0.69 -3.85 16 16 F -0.17 -4.65 15.29 44.97 0.69 -3.96 16 17 F -0.16 -4.30 15.30 44.97 0.69 -3.62 16 18 F -0.17 -4.99 15.33 44.97 0.69 -4.30 16 19 C -0.15 -1.74 8.53 22.39 0.19 -1.55 16 20 C 0.47 30.46 7.41 71.24 0.53 30.99 16 21 O -0.73 -51.77 17.95 19.05 0.34 -51.43 16 22 O -0.72 -53.41 17.40 25.16 0.44 -52.97 16 23 H 0.10 2.53 6.24 -2.39 -0.01 2.51 16 24 H 0.06 2.40 8.14 -2.39 -0.02 2.38 16 25 H 0.04 1.61 8.14 -2.39 -0.02 1.59 16 26 H 0.09 3.31 7.27 -2.38 -0.02 3.29 16 27 H 0.12 2.20 7.22 -2.39 -0.02 2.19 16 28 H 0.11 0.63 7.36 -2.39 -0.02 0.61 16 29 H 0.09 1.24 6.27 -2.39 -0.01 1.23 16 30 H 0.06 1.11 8.14 -2.38 -0.02 1.09 16 31 H 0.44 1.45 8.05 -92.71 -0.75 0.71 16 32 H 0.16 2.67 6.49 -2.91 -0.02 2.65 16 33 H 0.23 -0.53 8.06 -2.91 -0.02 -0.55 16 34 H 0.20 1.26 7.39 -2.91 -0.02 1.24 16 35 H 0.20 1.88 7.39 -2.91 -0.02 1.85 16 Total: -1.00 -109.36 324.31 4.74 -104.63 By element: Atomic # 1 Polarization: 21.77 SS G_CDS: -0.97 Total: 20.79 kcal Atomic # 6 Polarization: 41.84 SS G_CDS: 3.84 Total: 45.68 kcal Atomic # 7 Polarization: -7.75 SS G_CDS: -1.59 Total: -9.34 kcal Atomic # 8 Polarization: -138.61 SS G_CDS: -0.04 Total: -138.66 kcal Atomic # 9 Polarization: -26.60 SS G_CDS: 3.50 Total: -23.10 kcal Total: -109.36 4.74 -104.63 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. REAL300000674690.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 265.599 kcal (2) G-P(sol) polarization free energy of solvation -109.363 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 156.236 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.737 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -104.626 kcal (6) G-S(sol) free energy of system = (1) + (5) 160.973 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 27.96 seconds