Wall clock time and date at job start Mon Jan 13 2020 19:11:58 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 O 2 2 C 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 C 1.53004 * 109.47217 * 359.97438 * 4 2 1 6 6 C 1.52994 * 109.47363 * 180.02562 * 5 4 2 7 7 C 1.53003 * 109.46837 * 180.02562 * 6 5 4 8 8 C 1.53003 * 109.47020 * 180.02562 * 7 6 5 9 9 C 1.50693 * 109.47293 * 179.97438 * 8 7 6 10 10 O 1.21284 * 120.00296 * 0.02562 * 9 8 7 11 11 N 1.34780 * 120.00285 * 179.97438 * 9 8 7 12 12 C 1.46499 * 120.00349 * 180.02562 * 11 9 8 13 13 C 1.50702 * 109.47215 * 180.02562 * 12 11 9 14 14 C 1.38208 * 119.99711 * 270.27043 * 13 12 11 15 15 C 1.38256 * 119.99886 * 180.02562 * 14 13 12 16 16 C 1.38208 * 119.99923 * 359.97438 * 15 14 13 17 17 C 1.38252 * 120.00350 * 359.97438 * 16 15 14 18 Xx 1.80994 * 120.00497 * 179.97438 * 17 16 15 19 18 F 9.19545 * 152.59015 * 100.72546 * 8 1 2 20 19 F 1.61004 * 89.99969 * 314.99983 * 18 17 16 21 20 F 1.60996 * 90.00188 * 134.99916 * 18 17 16 22 21 F 1.61006 * 90.00071 * 44.99724 * 18 17 16 23 22 F 1.60995 * 90.00174 * 224.99923 * 18 17 16 24 23 C 1.38218 * 119.99691 * 359.80943 * 17 16 15 25 24 H 1.08996 * 109.48014 * 119.99946 * 4 2 1 26 25 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 27 26 H 1.09004 * 109.46841 * 300.00796 * 5 4 2 28 27 H 1.09008 * 109.46635 * 60.00100 * 5 4 2 29 28 H 1.08998 * 109.46965 * 299.99911 * 6 5 4 30 29 H 1.08994 * 109.47339 * 60.00450 * 6 5 4 31 30 H 1.08998 * 109.46943 * 299.99523 * 7 6 5 32 31 H 1.08994 * 109.47547 * 60.00230 * 7 6 5 33 32 H 1.08996 * 109.47187 * 300.00266 * 8 7 6 34 33 H 1.09008 * 109.46785 * 59.99615 * 8 7 6 35 34 H 0.97003 * 119.99349 * 0.02562 * 11 9 8 36 35 H 1.09004 * 109.46609 * 300.00236 * 12 11 9 37 36 H 1.09000 * 109.47206 * 59.99373 * 12 11 9 38 37 H 1.08007 * 120.00443 * 359.97438 * 14 13 12 39 38 H 1.08004 * 119.99897 * 179.97438 * 15 14 13 40 39 H 1.08001 * 120.00158 * 179.97438 * 16 15 14 41 40 H 1.07995 * 120.00124 * 179.97438 * 24 17 16 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 6 0.9787 -2.4680 0.0123 6 6 1.7437 -3.7929 0.0191 7 6 0.7495 -4.9559 0.0246 8 6 1.5145 -6.2809 0.0321 9 6 0.5354 -7.4263 0.0381 10 8 -0.6571 -7.2048 0.0361 11 7 0.9846 -8.6970 0.0448 12 6 0.0327 -9.8105 0.0500 13 6 0.7863 -11.1156 0.0576 14 6 1.1376 -11.7176 -1.1359 15 6 1.8285 -12.9151 -1.1290 16 6 2.1683 -13.5100 0.0713 17 6 1.8178 -12.9073 1.2652 18 9 2.6622 -14.3798 4.2328 19 9 1.7703 -15.1109 2.2701 20 9 2.7541 -12.2624 3.4042 21 9 3.7434 -13.9747 2.2756 22 9 0.7811 -13.3987 3.3987 23 6 1.1311 -11.7078 1.2583 24 1 2.5995 -1.3670 -0.8835 25 1 2.5994 -1.3585 0.8964 26 1 0.3523 -2.4058 0.9022 27 1 0.3517 -2.4146 -0.8779 28 1 2.3703 -3.8552 -0.8706 29 1 2.3704 -3.8460 0.9094 30 1 0.1226 -4.8937 0.9141 31 1 0.1232 -4.9027 -0.8658 32 1 2.1418 -6.3433 -0.8571 33 1 2.1407 -6.3338 0.9229 34 1 1.9384 -8.8741 0.0460 35 1 -0.5943 -9.7482 0.9395 36 1 -0.5937 -9.7573 -0.8404 37 1 0.8717 -11.2529 -2.0740 38 1 2.1026 -13.3857 -2.0617 39 1 2.7076 -14.4457 0.0767 40 1 0.8569 -11.2372 2.1909 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). 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300000721136.mol2 41 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 19:11:58 Heat of formation + Delta-G solvation = 168.087805 kcal Electronic energy + Delta-G solvation = -30601.082050 eV Core-core repulsion = 25002.154409 eV Total energy + Delta-G solvation = -5598.927641 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 342.127 amu Computer time = 19.00 seconds Orbital eigenvalues (eV) -44.62780 -44.34890 -43.87548 -43.73370 -43.59665 -41.43475 -40.50226 -39.73314 -36.78971 -36.13726 -34.92529 -33.37847 -32.70929 -32.36746 -29.00840 -27.19066 -24.14888 -23.91502 -22.58556 -21.86848 -21.31349 -19.93448 -18.41996 -17.86479 -17.35696 -17.08724 -17.02034 -16.38631 -16.36012 -15.83486 -15.74762 -15.44425 -15.36409 -15.22381 -14.96191 -14.94688 -14.81247 -14.51560 -14.37697 -14.27397 -14.15898 -14.04182 -13.97441 -13.79289 -13.64713 -13.53038 -13.39875 -13.19940 -13.18824 -12.85870 -12.73326 -12.64861 -12.52030 -12.09828 -12.02267 -11.83213 -11.78406 -11.34733 -11.16964 -11.09131 -10.75201 -10.55107 -10.39220 -10.31622 -10.16938 -9.55847 -5.28746 -4.86266 -3.00288 -0.69377 -0.53669 1.67822 1.79251 2.34160 2.67373 2.92814 3.01789 3.33703 3.46212 3.64323 3.79906 3.84691 3.88774 4.08692 4.25824 4.26806 4.35891 4.39139 4.41703 4.59196 4.65794 4.70761 4.76550 4.79765 4.82501 4.89583 4.93768 5.05329 5.11856 5.12544 5.15839 5.31997 5.44520 5.49258 5.60918 6.51690 7.27161 7.98347 8.29354 Molecular weight = 342.13amu Principal moments of inertia in cm(-1) A = 0.019691 B = 0.001712 C = 0.001653 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1421.648142 B =16350.599919 C =16937.920774 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.735 6.735 2 C 0.456 3.544 3 O -0.753 6.753 4 C -0.165 4.165 5 C -0.091 4.091 6 C -0.105 4.105 7 C -0.103 4.103 8 C -0.131 4.131 9 C 0.515 3.485 10 O -0.583 6.583 11 N -0.719 5.719 12 C 0.157 3.843 13 C -0.042 4.042 14 C -0.057 4.057 15 C -0.030 4.030 16 C -0.105 4.105 17 C 0.344 3.656 18 F -0.078 7.078 19 F -0.249 7.249 20 F -0.217 7.217 21 F -0.114 7.114 22 F -0.220 7.220 23 C -0.108 4.108 24 H 0.081 0.919 25 H 0.078 0.922 26 H 0.035 0.965 27 H 0.039 0.961 28 H 0.082 0.918 29 H 0.076 0.924 30 H 0.045 0.955 31 H 0.053 0.947 32 H 0.128 0.872 33 H 0.117 0.883 34 H 0.420 0.580 35 H 0.074 0.926 36 H 0.112 0.888 37 H 0.208 0.792 38 H 0.230 0.770 39 H 0.187 0.813 40 H 0.166 0.834 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.423 -42.986 -9.379 44.463 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 O -0.653 6.653 2 C 0.296 3.704 3 O -0.674 6.674 4 C -0.204 4.204 5 C -0.129 4.129 6 C -0.142 4.142 7 C -0.141 4.141 8 C -0.171 4.171 9 C 0.304 3.696 10 O -0.462 6.462 11 N -0.374 5.374 12 C 0.034 3.966 13 C -0.043 4.043 14 C -0.074 4.074 15 C -0.046 4.046 16 C -0.123 4.123 17 C 0.340 3.660 18 F -0.077 7.077 19 F -0.248 7.248 20 F -0.215 7.215 21 F -0.113 7.113 22 F -0.219 7.219 23 C -0.126 4.126 24 H 0.100 0.900 25 H 0.096 0.904 26 H 0.054 0.946 27 H 0.058 0.942 28 H 0.100 0.900 29 H 0.094 0.906 30 H 0.064 0.936 31 H 0.072 0.928 32 H 0.146 0.854 33 H 0.135 0.865 34 H 0.258 0.742 35 H 0.092 0.908 36 H 0.130 0.870 37 H 0.225 0.775 38 H 0.247 0.753 39 H 0.204 0.796 40 H 0.183 0.817 Dipole moment (debyes) X Y Z Total from point charges 5.346 -42.471 -9.401 43.826 hybrid contribution 0.496 -0.368 2.085 2.175 sum 5.843 -42.839 -7.316 43.850 Atomic orbital electron populations 1.90549 1.20190 1.91824 1.62771 1.19691 0.86495 0.89288 0.74881 1.90555 1.74580 1.38182 1.64037 1.22202 0.99602 0.95864 1.02713 1.21178 0.97109 0.94045 1.00544 1.21564 0.97726 0.91500 1.03421 1.21262 0.97651 0.93252 1.01907 1.21688 0.97760 0.90448 1.07179 1.21132 0.89459 0.84763 0.74294 1.90753 1.19246 1.85375 1.50810 1.45910 1.11196 1.04262 1.75987 1.20325 0.90744 0.80122 1.05364 1.19913 0.99434 0.96904 0.88048 1.22323 0.91964 0.93654 0.99472 1.22138 0.94629 0.93952 0.93921 1.22433 1.01141 1.04506 0.84204 1.27378 1.06027 0.87402 0.45181 1.99964 1.54689 1.85868 1.67216 1.99929 1.43771 1.87212 1.93844 1.99934 1.76791 1.58013 1.86778 1.99949 1.93559 1.30213 1.87601 1.99914 1.51043 1.87733 1.83205 1.21772 0.97139 0.91728 1.02003 0.90038 0.90372 0.94613 0.94180 0.89955 0.90571 0.93573 0.92808 0.85398 0.86499 0.74235 0.90794 0.86976 0.77475 0.75336 0.79600 0.81686 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 340. 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 O -0.73 -55.12 16.88 19.05 0.32 -54.80 16 2 C 0.46 31.52 8.05 71.23 0.57 32.10 16 3 O -0.75 -57.47 18.00 19.04 0.34 -57.13 16 4 C -0.16 -8.18 5.78 29.85 0.17 -8.01 16 5 C -0.09 -3.84 4.50 30.59 0.14 -3.70 16 6 C -0.10 -2.81 5.21 30.59 0.16 -2.66 16 7 C -0.10 -2.45 4.50 30.60 0.14 -2.32 16 8 C -0.13 -1.66 5.70 29.85 0.17 -1.49 16 9 C 0.52 7.58 7.83 87.65 0.69 8.27 16 10 O -0.58 -14.94 15.98 -3.04 -0.05 -14.99 16 11 N -0.72 -3.51 5.55 -466.78 -2.59 -6.10 16 12 C 0.16 0.44 5.80 85.63 0.50 0.94 16 13 C -0.04 0.08 5.25 -19.87 -0.10 -0.03 16 14 C -0.06 0.53 9.70 22.27 0.22 0.75 16 15 C -0.03 0.30 10.05 22.27 0.22 0.53 16 16 C -0.11 0.04 8.62 22.27 0.19 0.23 16 17 C 0.34 3.18 4.82 22.27 0.11 3.28 16 18 F -0.08 -2.51 16.65 44.97 0.75 -1.76 16 19 F -0.25 -6.35 15.31 44.97 0.69 -5.66 16 20 F -0.22 -5.74 15.30 44.97 0.69 -5.05 16 21 F -0.11 -2.53 15.30 44.97 0.69 -1.85 16 22 F -0.22 -6.24 15.33 44.97 0.69 -5.55 16 23 C -0.11 -0.59 8.28 22.27 0.18 -0.41 16 24 H 0.08 3.63 8.14 -2.39 -0.02 3.61 16 25 H 0.08 3.54 8.14 -2.39 -0.02 3.52 16 26 H 0.03 1.64 8.10 -2.38 -0.02 1.62 16 27 H 0.04 1.81 8.10 -2.38 -0.02 1.79 16 28 H 0.08 1.85 8.14 -2.39 -0.02 1.83 16 29 H 0.08 1.80 8.14 -2.39 -0.02 1.78 16 30 H 0.05 1.31 8.10 -2.39 -0.02 1.29 16 31 H 0.05 1.45 8.10 -2.39 -0.02 1.43 16 32 H 0.13 0.83 8.14 -2.39 -0.02 0.81 16 33 H 0.12 1.03 8.14 -2.38 -0.02 1.01 16 34 H 0.42 -0.55 8.46 -92.71 -0.78 -1.33 16 35 H 0.07 0.53 8.09 -2.38 -0.02 0.51 16 36 H 0.11 0.12 8.09 -2.39 -0.02 0.10 16 37 H 0.21 -3.25 8.06 -2.91 -0.02 -3.28 16 38 H 0.23 -4.29 8.06 -2.91 -0.02 -4.32 16 39 H 0.19 -0.16 7.40 -2.91 -0.02 -0.19 16 40 H 0.17 1.52 7.40 -2.91 -0.02 1.50 16 Total: -1.00 -117.49 365.19 3.77 -113.71 By element: Atomic # 1 Polarization: 12.80 SS G_CDS: -1.11 Total: 11.69 kcal Atomic # 6 Polarization: 24.13 SS G_CDS: 3.35 Total: 27.48 kcal Atomic # 7 Polarization: -3.51 SS G_CDS: -2.59 Total: -6.10 kcal Atomic # 8 Polarization: -127.54 SS G_CDS: 0.62 Total: -126.92 kcal Atomic # 9 Polarization: -23.37 SS G_CDS: 3.50 Total: -19.87 kcal Total: -117.49 3.77 -113.71 kcal The number of atoms in the molecule is 40 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. REAL300000721136.mol2 41 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 281.799 kcal (2) G-P(sol) polarization free energy of solvation -117.486 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 164.313 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.775 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -113.712 kcal (6) G-S(sol) free energy of system = (1) + (5) 168.088 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 19.01 seconds