Wall clock time and date at job start Mon Jan 13 2020 21:20:55 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 N 1.46508 * 1 3 3 C 1.46495 * 119.99862 * 2 1 4 4 C 1.50703 * 109.47364 * 90.00073 * 3 2 1 5 5 C 1.38212 * 120.00027 * 270.27809 * 4 3 2 6 6 C 1.38255 * 120.00223 * 179.97438 * 5 4 3 7 7 C 1.38210 * 120.00090 * 359.97290 * 6 5 4 8 8 C 1.38265 * 119.99915 * 359.97438 * 7 6 5 9 Xx 1.80996 * 120.00022 * 179.97438 * 8 7 6 10 9 F 7.25614 * 136.05771 * 81.64772 * 2 1 3 11 10 F 1.61006 * 90.00071 * 315.00178 * 9 8 7 12 11 F 1.60995 * 90.00115 * 135.00452 * 9 8 7 13 12 F 1.60991 * 90.00165 * 45.00033 * 9 8 7 14 13 F 1.61006 * 89.99758 * 225.00370 * 9 8 7 15 14 C 1.38210 * 119.99613 * 359.81832 * 8 7 6 16 15 C 1.34773 * 119.99843 * 179.97438 * 2 1 3 17 16 O 1.21280 * 119.99695 * 184.57267 * 16 2 1 18 17 C 1.50700 * 120.00373 * 4.57337 * 16 2 1 19 18 C 1.50701 * 109.82177 * 70.33080 * 18 16 2 20 19 O 1.21918 * 120.00160 * 60.70065 * 19 18 16 21 20 O 1.21927 * 120.00160 * 240.70227 * 19 18 16 22 21 C 1.54376 * 109.83182 * 191.31029 * 18 16 2 23 22 C 1.55305 * 102.25294 * 98.16075 * 22 18 16 24 23 C 1.54945 * 100.94181 * 34.12855 * 23 22 18 25 24 O 1.43234 * 109.83058 * 309.44534 * 18 16 2 26 25 H 1.08998 * 109.46829 * 95.65142 * 1 2 3 27 26 H 1.09000 * 109.46644 * 215.64802 * 1 2 3 28 27 H 1.08998 * 109.47026 * 335.65119 * 1 2 3 29 28 H 1.09005 * 109.47280 * 209.99961 * 3 2 1 30 29 H 1.08997 * 109.47827 * 330.00130 * 3 2 1 31 30 H 1.08002 * 120.00003 * 359.96944 * 5 4 3 32 31 H 1.08001 * 119.99926 * 179.97438 * 6 5 4 33 32 H 1.07997 * 120.00357 * 179.97438 * 7 6 5 34 33 H 1.08001 * 119.99544 * 179.97438 * 15 8 7 35 34 H 1.09006 * 110.84661 * 216.34514 * 22 18 16 36 35 H 1.08997 * 110.85188 * 339.96733 * 22 18 16 37 36 H 1.08994 * 111.13204 * 152.05417 * 23 22 18 38 37 H 1.09007 * 111.12319 * 276.21285 * 23 22 18 39 38 H 1.09000 * 110.30518 * 82.47543 * 24 23 22 40 39 H 1.09003 * 110.31198 * 204.64179 * 24 23 22 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 7 1.4651 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4487 1.7038 1.4208 5 6 1.5246 2.4970 2.0743 6 6 1.7548 2.8957 3.3779 7 6 2.9087 2.5007 4.0279 8 6 3.8327 1.7063 3.3746 9 9 6.6898 0.7314 4.9819 10 9 5.5471 2.6889 4.7759 11 9 5.1415 -0.3098 3.6752 12 9 4.4823 0.8253 5.5356 13 9 6.2063 1.5538 2.9154 14 6 3.6005 1.3042 2.0728 15 6 2.1389 -1.1672 0.0005 16 8 3.3488 -1.1688 0.0843 17 6 1.3891 -2.4703 -0.1030 18 6 0.8144 -2.6206 -1.4880 19 8 1.5552 -2.6470 -2.4558 20 8 -0.3916 -2.7158 -1.6406 21 6 2.3401 -3.6475 0.2021 22 6 2.0248 -3.9481 1.6928 23 6 0.5099 -3.6268 1.7436 24 8 0.3352 -2.5028 0.8666 25 1 -0.3633 -0.1012 -1.0227 26 1 -0.3632 -0.8351 0.5989 27 1 -0.3633 0.9362 0.4237 28 1 3.1500 1.1384 -0.5138 29 1 1.6085 2.0284 -0.5138 30 1 0.6227 2.8054 1.5665 31 1 1.0328 3.5159 3.8884 32 1 3.0888 2.8125 5.0461 33 1 4.3225 0.6840 1.5624 34 1 2.1060 -4.5078 -0.4250 35 1 3.3807 -3.3476 0.0785 36 1 2.2126 -4.9950 1.9307 37 1 2.5884 -3.2898 2.3540 38 1 -0.0695 -4.4785 1.3872 39 1 0.2126 -3.3643 2.7589 RHF calculation, no. of doubly occupied orbitals= 68 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 REAL300009700699.mol2 40 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 21:20:55 Heat of formation + Delta-G solvation = 170.965703 kcal Electronic energy + Delta-G solvation = -36598.168462 eV Core-core repulsion = 30707.994902 eV Total energy + Delta-G solvation = -5890.173559 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 356.110 amu Computer time = 35.63 seconds Orbital eigenvalues (eV) -44.37880 -44.23945 -44.18406 -44.09488 -43.52442 -42.11769 -41.12601 -39.57117 -38.78705 -36.97126 -35.00300 -33.60674 -32.99539 -32.40546 -30.92508 -28.54473 -27.20536 -24.74403 -23.89993 -23.31791 -22.55738 -21.54917 -19.90766 -18.60924 -18.24976 -17.76207 -17.32033 -17.09691 -16.85886 -16.36299 -16.08158 -15.63964 -15.57376 -15.40161 -15.23715 -15.14509 -14.97478 -14.78626 -14.62318 -14.54336 -14.27879 -14.17206 -14.16139 -14.09218 -13.99762 -13.89716 -13.89308 -13.61831 -13.60271 -13.44834 -13.35267 -13.14619 -13.06784 -12.77060 -12.54332 -12.29546 -12.23702 -12.08974 -11.93115 -11.48608 -11.39551 -10.95283 -10.73633 -10.57769 -10.42323 -10.32940 -9.86997 -9.37257 -5.25412 -4.79959 -3.07812 -0.66945 -0.48777 1.31088 1.72243 2.18797 2.56380 2.70064 2.96491 3.01875 3.37668 3.48250 3.50363 3.58505 3.67728 3.81441 3.85923 3.97230 4.18728 4.23146 4.32662 4.36323 4.39603 4.53045 4.59283 4.67522 4.68100 4.74888 4.77340 4.84181 4.87214 4.94901 5.05974 5.16143 5.18426 5.58144 5.86036 6.10771 6.94845 7.83420 8.22738 Molecular weight = 356.11amu Principal moments of inertia in cm(-1) A = 0.013679 B = 0.004065 C = 0.003681 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2046.437400 B = 6885.603022 C = 7605.229750 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.070 3.930 2 N -0.601 5.601 3 C 0.143 3.857 4 C -0.048 4.048 5 C -0.060 4.060 6 C -0.024 4.024 7 C -0.105 4.105 8 C 0.321 3.679 9 F -0.222 7.222 10 F -0.153 7.153 11 F -0.164 7.164 12 F -0.157 7.157 13 F -0.171 7.171 14 C -0.115 4.115 15 C 0.534 3.466 16 O -0.563 6.563 17 C 0.033 3.967 18 C 0.491 3.509 19 O -0.727 6.727 20 O -0.693 6.693 21 C -0.130 4.130 22 C -0.140 4.140 23 C 0.038 3.962 24 O -0.351 6.351 25 H 0.028 0.972 26 H 0.087 0.913 27 H 0.133 0.867 28 H 0.077 0.923 29 H 0.161 0.839 30 H 0.219 0.781 31 H 0.242 0.758 32 H 0.194 0.806 33 H 0.144 0.856 34 H 0.061 0.939 35 H 0.081 0.919 36 H 0.111 0.889 37 H 0.077 0.923 38 H 0.059 0.941 39 H 0.121 0.879 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.929 17.351 14.001 23.347 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 -0.070 4.070 2 N -0.332 5.332 3 C 0.022 3.978 4 C -0.050 4.050 5 C -0.078 4.078 6 C -0.041 4.041 7 C -0.122 4.122 8 C 0.317 3.683 9 F -0.222 7.222 10 F -0.151 7.151 11 F -0.163 7.163 12 F -0.156 7.156 13 F -0.170 7.170 14 C -0.134 4.134 15 C 0.321 3.679 16 O -0.443 6.443 17 C -0.012 4.012 18 C 0.328 3.672 19 O -0.645 6.645 20 O -0.609 6.609 21 C -0.168 4.168 22 C -0.177 4.177 23 C -0.038 4.038 24 O -0.271 6.271 25 H 0.046 0.954 26 H 0.105 0.895 27 H 0.151 0.849 28 H 0.095 0.905 29 H 0.178 0.822 30 H 0.236 0.764 31 H 0.258 0.742 32 H 0.211 0.789 33 H 0.162 0.838 34 H 0.080 0.920 35 H 0.100 0.900 36 H 0.129 0.871 37 H 0.096 0.904 38 H 0.078 0.922 39 H 0.139 0.861 Dipole moment (debyes) X Y Z Total from point charges -6.699 17.458 13.626 23.137 hybrid contribution 2.287 -1.496 0.156 2.737 sum -4.412 15.963 13.782 21.546 Atomic orbital electron populations 1.22315 0.76464 1.06195 1.02067 1.47825 1.08715 1.04411 1.72284 1.20835 0.99866 0.86126 0.90999 1.20623 0.89319 0.97659 0.97352 1.22384 0.99113 0.91669 0.94609 1.22266 0.90964 0.97492 0.93334 1.22443 0.88948 0.95427 1.05388 1.27863 0.54174 1.02336 0.83948 1.99999 1.97032 1.82707 1.42497 1.99916 1.90001 1.55367 1.69851 1.99927 1.98823 1.70796 1.46744 1.99916 1.74817 1.90693 1.50145 1.99923 1.95698 1.96933 1.24435 1.21792 0.99645 1.01431 0.90503 1.20516 0.87096 0.86262 0.73985 1.90567 1.15021 1.87559 1.51115 1.23272 0.89114 0.94431 0.94347 1.18570 0.85976 0.76074 0.86620 1.90672 1.66136 1.63947 1.43775 1.90607 1.20193 1.61411 1.88648 1.22809 0.99852 0.95916 0.98207 1.23240 0.96560 1.04241 0.93690 1.23721 0.95209 0.89585 0.95269 1.88316 1.47094 1.47992 1.43688 0.95362 0.89526 0.84858 0.90468 0.82179 0.76427 0.74237 0.78937 0.83847 0.92040 0.90034 0.87054 0.90433 0.92225 0.86067 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 643. 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 0.07 2.01 9.45 127.77 1.21 3.22 16 2 N -0.60 -19.42 2.86 -851.13 -2.43 -21.86 16 3 C 0.14 2.98 5.47 85.63 0.47 3.45 16 4 C -0.05 -0.73 5.46 -19.87 -0.11 -0.84 16 5 C -0.06 -0.16 9.70 22.27 0.22 0.06 16 6 C -0.02 0.01 10.05 22.27 0.22 0.23 16 7 C -0.10 -1.06 8.62 22.27 0.19 -0.87 16 8 C 0.32 7.35 4.82 22.27 0.11 7.45 16 9 F -0.22 -10.24 16.66 44.97 0.75 -9.49 16 10 F -0.15 -5.08 15.31 44.97 0.69 -4.39 16 11 F -0.16 -7.00 15.31 44.97 0.69 -6.31 16 12 F -0.16 -5.45 15.31 44.97 0.69 -4.76 16 13 F -0.17 -6.86 15.31 44.97 0.69 -6.17 16 14 C -0.12 -2.75 8.15 22.27 0.18 -2.57 16 15 C 0.53 23.73 6.62 87.66 0.58 24.31 16 16 O -0.56 -26.99 14.21 -3.03 -0.04 -27.04 16 17 C 0.03 1.64 0.71 -11.82 -0.01 1.63 16 18 C 0.49 30.79 5.74 71.24 0.41 31.20 16 19 O -0.73 -51.40 17.79 19.06 0.34 -51.06 16 20 O -0.69 -46.12 17.23 25.09 0.43 -45.68 16 21 C -0.13 -5.88 5.91 31.85 0.19 -5.69 16 22 C -0.14 -4.69 7.16 32.05 0.23 -4.46 16 23 C 0.04 1.24 7.78 72.65 0.56 1.80 16 24 O -0.35 -14.73 7.06 -130.23 -0.92 -15.65 16 25 H 0.03 1.01 7.83 -2.39 -0.02 1.00 16 26 H 0.09 2.94 4.79 -2.39 -0.01 2.93 16 27 H 0.13 1.71 8.03 -2.39 -0.02 1.69 16 28 H 0.08 2.05 7.43 -2.38 -0.02 2.04 16 29 H 0.16 1.61 8.02 -2.39 -0.02 1.59 16 30 H 0.22 -1.48 8.06 -2.91 -0.02 -1.51 16 31 H 0.24 -2.77 8.06 -2.91 -0.02 -2.80 16 32 H 0.19 1.45 7.40 -2.91 -0.02 1.43 16 33 H 0.14 4.72 6.75 -2.91 -0.02 4.71 16 34 H 0.06 2.92 7.85 -2.38 -0.02 2.90 16 35 H 0.08 3.90 6.68 -2.39 -0.02 3.88 16 36 H 0.11 3.01 8.14 -2.39 -0.02 2.99 16 37 H 0.08 2.56 8.14 -2.38 -0.02 2.54 16 38 H 0.06 1.97 8.14 -2.39 -0.02 1.95 16 39 H 0.12 2.97 8.14 -2.39 -0.02 2.95 16 Total: -1.00 -110.25 346.15 5.05 -105.21 By element: Atomic # 1 Polarization: 28.58 SS G_CDS: -0.29 Total: 28.29 kcal Atomic # 6 Polarization: 54.46 SS G_CDS: 4.45 Total: 58.92 kcal Atomic # 7 Polarization: -19.42 SS G_CDS: -2.43 Total: -21.86 kcal Atomic # 8 Polarization: -139.24 SS G_CDS: -0.19 Total: -139.43 kcal Atomic # 9 Polarization: -34.63 SS G_CDS: 3.50 Total: -31.13 kcal Total: -110.25 5.05 -105.21 kcal The number of atoms in the molecule is 39 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. REAL300009700699.mol2 40 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 276.172 kcal (2) G-P(sol) polarization free energy of solvation -110.252 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 165.920 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 5.046 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -105.207 kcal (6) G-S(sol) free energy of system = (1) + (5) 170.966 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 35.63 seconds