Wall clock time and date at job start Mon Jan 13 2020 21:42:32 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 1.52994 * 1 3 3 C 1.52999 * 109.47055 * 2 1 4 4 C 1.50696 * 109.47412 * 240.00088 * 2 1 3 5 5 O 1.21927 * 119.99829 * 240.00226 * 4 2 1 6 6 O 1.21926 * 119.99870 * 59.99745 * 4 2 1 7 7 C 1.50707 * 109.47077 * 119.99622 * 2 1 3 8 8 C 1.38360 * 119.85332 * 179.97438 * 7 2 1 9 9 C 1.37951 * 120.14588 * 179.74855 * 8 7 2 10 10 C 1.39572 * 119.85475 * 0.25763 * 9 8 7 11 11 C 1.47847 * 120.14934 * 179.97438 * 10 9 8 12 12 O 1.21547 * 119.99981 * 129.44978 * 11 10 9 13 13 N 1.34781 * 119.99675 * 309.45767 * 11 10 9 14 14 C 1.46917 * 120.63257 * 3.50014 * 13 11 10 15 15 C 1.52763 * 109.01196 * 233.58817 * 14 13 11 16 16 C 1.53036 * 109.37962 * 305.58841 * 15 14 13 17 Xx 1.56999 * 109.44856 * 181.25143 * 16 15 14 18 17 O 1.41999 * 119.99994 * 29.93939 * 17 16 15 19 18 O 1.42004 * 120.00115 * 209.94199 * 17 16 15 20 19 C 1.53043 * 109.54106 * 61.24323 * 16 15 14 21 20 C 1.46924 * 120.62515 * 183.78702 * 13 11 10 22 21 C 1.39587 * 119.70834 * 0.02562 * 10 9 8 23 22 C 1.37955 * 119.85000 * 359.97438 * 22 10 9 24 23 H 1.09001 * 109.47347 * 299.99730 * 1 2 3 25 24 H 1.08996 * 109.47172 * 59.99960 * 1 2 3 26 25 H 1.08999 * 109.47036 * 180.02562 * 1 2 3 27 26 H 1.09002 * 109.47259 * 179.97438 * 3 2 1 28 27 H 1.08996 * 109.47163 * 300.00045 * 3 2 1 29 28 H 1.09003 * 109.47293 * 60.00171 * 3 2 1 30 29 H 1.08007 * 119.92585 * 0.02941 * 8 7 2 31 30 H 1.08001 * 120.07455 * 180.23845 * 9 8 7 32 31 H 1.09007 * 109.58853 * 353.42186 * 14 13 11 33 32 H 1.09002 * 109.58478 * 113.84635 * 14 13 11 34 33 H 1.08997 * 109.56692 * 185.55609 * 15 14 13 35 34 H 1.08997 * 109.38715 * 65.51493 * 15 14 13 36 35 H 1.08994 * 109.46706 * 301.21739 * 16 15 14 37 36 H 0.96704 * 114.00280 * 179.97438 * 18 17 16 38 37 H 0.96702 * 113.99674 * 180.02562 * 19 17 16 39 38 H 1.09001 * 109.50085 * 178.68294 * 20 16 15 40 39 H 1.08999 * 109.52872 * 58.59405 * 20 16 15 41 40 H 1.09006 * 109.58341 * 246.14744 * 21 13 11 42 41 H 1.08991 * 109.59192 * 6.43396 * 21 13 11 43 42 H 1.08006 * 120.07009 * 179.97438 * 22 10 9 44 43 H 1.08003 * 119.91801 * 180.02562 * 23 22 10 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 1.5299 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 6 2.0323 -0.7104 -1.2304 5 8 2.7333 -1.7017 -1.1185 6 8 1.7378 -0.2938 -2.3378 7 6 2.0323 -0.7104 1.2306 8 6 3.3932 -0.8355 1.4462 9 6 3.8597 -1.4800 2.5732 10 6 2.9554 -2.0112 3.4942 11 6 3.4482 -2.7037 4.7039 12 8 3.0180 -2.3958 5.7982 13 7 4.3746 -3.6764 4.5933 14 6 4.9602 -4.0073 3.2871 15 6 4.7994 -5.5053 3.0348 16 6 5.3975 -6.2851 4.2079 17 8 5.2732 -8.3141 2.6022 18 8 5.1275 -8.7295 5.0220 19 6 4.6501 -5.9273 5.4946 20 6 4.8133 -4.4302 5.7756 21 6 1.5837 -1.8867 3.2676 22 6 1.1306 -1.2397 2.1365 23 1 -0.3634 0.5138 0.8900 24 1 -0.3633 0.5138 -0.8899 25 1 -0.3633 -1.0277 0.0005 26 1 3.1299 1.4425 0.0005 27 1 1.6766 1.9563 -0.8899 28 1 1.6766 1.9564 0.8900 29 1 4.0919 -0.4237 0.7330 30 1 4.9223 -1.5736 2.7424 31 1 4.4466 -3.4491 2.5043 32 1 6.0197 -3.7512 3.2863 33 1 5.3168 -5.7782 2.1150 34 1 3.7402 -5.7448 2.9411 35 1 6.4509 -6.0270 4.3162 36 1 5.1844 -9.2747 2.5347 37 1 5.0508 -9.6559 4.7555 38 1 5.0612 -6.5004 6.3256 39 1 3.5921 -6.1623 5.3787 40 1 5.8607 -4.2093 5.9819 41 1 4.2046 -4.1491 6.6349 42 1 0.8788 -2.2959 3.9762 43 1 0.0695 -1.1424 1.9603 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 No. of singly occupied orbitals= 1 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) 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 REAL300009850671.mol2 44 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 21:42:32 Heat of formation + Delta-G solvation = -101.308407 kcal Electronic energy + Delta-G solvation = -27995.654242 eV Core-core repulsion = 23852.153657 eV Total energy + Delta-G solvation = -4143.500585 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 307.165 amu Computer time = 0.93 seconds Orbital eigenvalues (eV) -41.96477 -40.82587 -39.21050 -38.62960 -35.82609 -34.86167 -34.19803 -32.92245 -32.74411 -32.19024 -32.04135 -30.81399 -28.29873 -26.76316 -25.09309 -24.71038 -23.51975 -22.93557 -22.07333 -20.58914 -19.40306 -18.73581 -17.68822 -17.18557 -16.75799 -16.40609 -16.00625 -15.92639 -15.67645 -15.56131 -15.42891 -15.33908 -15.24348 -14.83528 -14.78778 -14.47940 -14.34570 -14.28328 -13.85410 -13.63220 -13.45339 -13.26233 -13.16660 -12.85758 -12.66517 -12.46842 -12.37932 -12.30331 -11.88704 -11.63921 -11.14125 -10.93185 -10.84815 -10.35656 -10.29105 -10.15935 -9.89607 -9.83873 -9.73498 -9.20042 -6.32040 -2.05466 0.01146 0.45981 1.35899 1.60501 2.66046 2.74551 2.78899 3.10750 3.12026 3.19593 3.31127 3.53593 3.77489 3.84630 3.88868 3.97727 4.09394 4.13359 4.26943 4.31854 4.35673 4.36497 4.48412 4.52913 4.55426 4.59369 4.73329 4.76229 4.81841 4.83145 4.85793 4.90992 5.02683 5.09600 5.10914 5.14801 5.26123 5.32134 5.45735 5.80918 5.83750 5.95150 6.61771 6.78042 6.79267 8.09288 8.43253 Molecular weight = 307.16amu Principal moments of inertia in cm(-1) A = 0.017376 B = 0.003963 C = 0.003482 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1611.016883 B = 7063.091059 C = 8038.356189 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.120 4.120 2 C -0.106 4.106 3 C -0.112 4.112 4 C 0.486 3.514 5 O -0.719 6.719 6 O -0.739 6.739 7 C -0.025 4.025 8 C -0.106 4.106 9 C -0.081 4.081 10 C -0.158 4.158 11 C 0.587 3.413 12 O -0.549 6.549 13 N -0.615 5.615 14 C 0.119 3.881 15 C -0.181 4.181 16 C 0.393 3.607 17 O -0.777 6.777 18 O -0.772 6.772 19 C -0.175 4.175 20 C 0.138 3.862 21 C -0.072 4.072 22 C -0.137 4.137 23 H 0.089 0.911 24 H 0.046 0.954 25 H 0.043 0.957 26 H 0.045 0.955 27 H 0.048 0.952 28 H 0.082 0.918 29 H 0.107 0.893 30 H 0.163 0.837 31 H 0.120 0.880 32 H 0.149 0.851 33 H 0.125 0.875 34 H 0.087 0.913 35 H 0.204 0.796 36 H 0.321 0.679 37 H 0.322 0.678 38 H 0.137 0.863 39 H 0.089 0.911 40 H 0.142 0.858 41 H 0.127 0.873 42 H 0.139 0.861 43 H 0.140 0.860 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.302 0.179 19.604 20.921 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 -0.177 4.177 2 C -0.108 4.108 3 C -0.169 4.169 4 C 0.324 3.676 5 O -0.636 6.636 6 O -0.658 6.658 7 C -0.026 4.026 8 C -0.124 4.124 9 C -0.099 4.099 10 C -0.161 4.161 11 C 0.377 3.623 12 O -0.427 6.427 13 N -0.347 5.347 14 C -0.003 4.003 15 C -0.219 4.219 16 C 0.371 3.629 17 O -0.609 6.609 18 O -0.604 6.604 19 C -0.212 4.212 20 C 0.017 3.983 21 C -0.091 4.091 22 C -0.155 4.155 23 H 0.108 0.892 24 H 0.065 0.935 25 H 0.062 0.938 26 H 0.065 0.935 27 H 0.067 0.933 28 H 0.101 0.899 29 H 0.125 0.875 30 H 0.181 0.819 31 H 0.137 0.863 32 H 0.166 0.834 33 H 0.143 0.857 34 H 0.106 0.894 35 H 0.221 0.779 36 H 0.154 0.846 37 H 0.155 0.845 38 H 0.155 0.845 39 H 0.108 0.892 40 H 0.159 0.841 41 H 0.144 0.856 42 H 0.157 0.843 43 H 0.158 0.842 Dipole moment (debyes) X Y Z Total from point charges 7.333 1.737 20.153 21.516 hybrid contribution -0.730 -2.143 -1.217 2.571 sum 6.604 -0.407 18.936 20.058 Atomic orbital electron populations 1.21655 0.92578 1.01197 1.02297 1.20670 0.98095 0.97536 0.94527 1.21543 1.00286 0.93067 1.02048 1.18870 0.78774 0.82615 0.87320 1.90571 1.48353 1.33957 1.90759 1.90584 1.69075 1.74456 1.31664 1.19962 0.94480 0.94941 0.93190 1.20891 0.95051 0.99594 0.96892 1.21355 1.00378 0.96395 0.91801 1.19718 0.94688 1.05360 0.96364 1.18230 0.77060 0.79005 0.87993 1.90791 1.58024 1.65272 1.28590 1.48416 1.40942 1.35599 1.09771 1.22575 1.03943 0.87891 0.85899 1.23187 1.05679 0.92668 1.00393 1.32572 1.05459 0.29646 0.95173 1.93450 1.99204 1.22160 1.46076 1.93418 1.99238 1.25216 1.42484 1.23304 1.04226 0.96732 0.96971 1.22169 1.05663 0.81718 0.88781 1.21162 0.94410 0.96966 0.96567 1.21246 1.00551 0.99357 0.94339 0.89224 0.93461 0.93755 0.93541 0.93318 0.89942 0.87478 0.81926 0.86261 0.83383 0.85682 0.89442 0.77890 0.84600 0.84472 0.84542 0.89249 0.84057 0.85553 0.84271 0.84219 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -0.12 -4.70 7.04 71.98 0.51 -4.19 16 2 C -0.11 -4.79 0.77 -53.68 -0.04 -4.83 16 3 C -0.11 -4.37 8.20 71.98 0.59 -3.78 16 4 C 0.49 29.99 6.58 71.23 0.47 30.46 16 5 O -0.72 -47.74 15.99 19.03 0.30 -47.44 16 6 O -0.74 -51.47 17.67 19.04 0.34 -51.13 16 7 C -0.03 -0.99 4.39 -19.81 -0.09 -1.08 16 8 C -0.11 -3.75 7.90 22.23 0.18 -3.58 16 9 C -0.08 -2.04 7.37 22.52 0.17 -1.88 16 10 C -0.16 -3.94 5.00 -20.09 -0.10 -4.04 16 11 C 0.59 11.95 7.24 86.79 0.63 12.58 16 12 O -0.55 -14.24 16.47 -3.86 -0.06 -14.31 16 13 N -0.62 -7.00 2.98 -823.14 -2.45 -9.45 16 14 C 0.12 1.10 5.34 86.22 0.46 1.56 16 15 C -0.18 -2.46 5.27 30.53 0.16 -2.30 16 16 C 0.39 4.70 5.89 30.62 0.18 4.88 16 17 O -0.78 -29.14 16.88 -127.47 -2.15 -31.29 16 18 O -0.77 -26.67 16.88 -127.47 -2.15 -28.82 16 19 C -0.17 -1.57 5.29 30.68 0.16 -1.40 16 20 C 0.14 0.71 6.43 86.37 0.55 1.27 16 21 C -0.07 -2.02 9.74 22.53 0.22 -1.80 16 22 C -0.14 -4.46 8.96 22.23 0.20 -4.27 16 23 H 0.09 2.69 7.52 -2.39 -0.02 2.67 16 24 H 0.05 1.95 8.09 -2.39 -0.02 1.93 16 25 H 0.04 1.74 7.49 -2.39 -0.02 1.72 16 26 H 0.05 1.78 7.38 -2.39 -0.02 1.76 16 27 H 0.05 2.00 8.09 -2.39 -0.02 1.98 16 28 H 0.08 2.54 8.14 -2.39 -0.02 2.53 16 29 H 0.11 4.14 7.50 -2.91 -0.02 4.11 16 30 H 0.16 2.63 7.07 -2.91 -0.02 2.61 16 31 H 0.12 1.84 4.56 -2.38 -0.01 1.83 16 32 H 0.15 -0.04 8.14 -2.39 -0.02 -0.06 16 33 H 0.13 1.99 7.87 -2.39 -0.02 1.97 16 34 H 0.09 1.68 8.14 -2.39 -0.02 1.66 16 35 H 0.20 0.11 8.14 -2.39 -0.02 0.09 16 36 H 0.32 11.34 8.90 -74.05 -0.66 10.68 16 37 H 0.32 10.63 8.90 -74.06 -0.66 9.97 16 38 H 0.14 1.13 7.88 -2.39 -0.02 1.12 16 39 H 0.09 1.27 8.14 -2.39 -0.02 1.25 16 40 H 0.14 -0.47 8.14 -2.38 -0.02 -0.49 16 41 H 0.13 0.98 7.02 -2.39 -0.02 0.96 16 42 H 0.14 3.36 8.06 -2.91 -0.02 3.33 16 43 H 0.14 4.11 5.87 -2.91 -0.02 4.10 16 Total: -1.00 -105.50 349.32 -3.61 -109.11 By element: Atomic # 1 Polarization: 57.39 SS G_CDS: -1.68 Total: 55.72 kcal Atomic # 6 Polarization: 13.37 SS G_CDS: 4.24 Total: 17.62 kcal Atomic # 7 Polarization: -7.00 SS G_CDS: -2.45 Total: -9.45 kcal Atomic # 8 Polarization: -169.26 SS G_CDS: -3.73 Total: -172.99 kcal Total: -105.50 -3.61 -109.11 kcal The number of atoms in the molecule is 43 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. REAL300009850671.mol2 44 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 7.799 kcal (2) G-P(sol) polarization free energy of solvation -105.497 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -97.698 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.610 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -109.107 kcal (6) G-S(sol) free energy of system = (1) + (5) -101.308 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.94 seconds