Wall clock time and date at job start Mon Jan 13 2020 22:36:40 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 1.21919 * 1 3 3 O 1.21925 * 120.00416 * 2 1 4 4 C 1.50700 * 120.00173 * 180.02562 * 2 1 3 5 5 C 1.50701 * 110.43184 * 0.69969 * 4 2 1 6 6 O 1.21284 * 119.99934 * 237.46112 * 5 4 2 7 7 N 1.34781 * 120.00115 * 57.46187 * 5 4 2 8 8 C 1.46881 * 120.47868 * 180.02562 * 7 5 4 9 9 C 1.53328 * 108.76830 * 124.52785 * 8 7 5 10 10 C 1.52753 * 109.10660 * 52.53604 * 9 8 7 11 11 C 1.53412 * 113.48088 * 73.27284 * 10 9 8 12 12 C 1.53846 * 86.97399 * 139.83012 * 11 10 9 13 13 C 1.53000 * 113.60658 * 220.28189 * 12 11 10 14 Xx 1.56995 * 109.47160 * 184.99698 * 13 12 11 15 14 O 1.42004 * 120.00084 * 149.99739 * 14 13 12 16 15 O 1.42000 * 120.00515 * 330.00371 * 14 13 12 17 16 C 1.53398 * 113.52719 * 171.11298 * 10 9 8 18 17 C 1.52762 * 113.01024 * 302.23949 * 10 9 8 19 18 C 1.46881 * 120.47500 * 0.02562 * 7 5 4 20 19 C 1.54885 * 110.60170 * 123.31651 * 4 2 1 21 20 C 1.54890 * 102.74918 * 156.67940 * 20 4 2 22 21 C 1.54270 * 104.19468 * 322.05703 * 21 20 4 23 22 C 1.53872 * 106.59762 * 23.61060 * 22 21 20 24 23 H 1.09001 * 109.59459 * 4.74069 * 8 7 5 25 24 H 1.09006 * 109.58545 * 244.31001 * 8 7 5 26 25 H 1.09007 * 109.52940 * 292.64802 * 9 8 7 27 26 H 1.08995 * 109.59279 * 172.46375 * 9 8 7 28 27 H 1.09003 * 113.63106 * 25.31137 * 11 10 9 29 28 H 1.09005 * 113.71489 * 254.36154 * 11 10 9 30 29 H 1.08995 * 113.60265 * 89.40819 * 12 11 10 31 30 H 1.08993 * 109.47156 * 304.99889 * 13 12 11 32 31 H 1.09001 * 109.46996 * 64.99677 * 13 12 11 33 32 H 0.96699 * 114.00450 * 180.02562 * 15 14 13 34 33 H 0.96700 * 114.00532 * 179.97438 * 16 14 13 35 34 H 1.08999 * 113.63345 * 105.68747 * 17 10 9 36 35 H 1.09005 * 113.62684 * 334.73728 * 17 10 9 37 36 H 1.08994 * 109.53664 * 177.64455 * 18 10 9 38 37 H 1.09001 * 109.53294 * 297.86746 * 18 10 9 39 38 H 1.09002 * 109.59004 * 355.25183 * 19 7 5 40 39 H 1.09000 * 109.58895 * 115.68034 * 19 7 5 41 40 H 1.08995 * 110.75845 * 274.99404 * 20 4 2 42 41 H 1.09001 * 110.75892 * 38.36757 * 20 4 2 43 42 H 1.08997 * 110.49016 * 203.38262 * 21 20 4 44 43 H 1.09003 * 110.48842 * 80.73480 * 21 20 4 45 44 H 1.08996 * 110.03677 * 264.32375 * 22 21 20 46 45 H 1.09002 * 110.07327 * 142.91521 * 22 21 20 47 46 H 1.08999 * 110.03212 * 240.71283 * 23 22 21 48 47 H 1.09003 * 110.07266 * 119.30536 * 23 22 21 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 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 6 1.0129 -2.4668 -0.0183 6 8 1.0528 -3.2999 0.8622 7 7 0.1101 -2.5799 -1.0127 8 6 -0.8307 -3.7075 -1.0401 9 6 -2.2599 -3.1561 -1.1057 10 6 -2.3623 -2.1693 -2.2671 11 6 -2.3637 -2.8445 -3.6446 12 6 -3.4373 -1.8217 -4.0545 13 6 -4.5537 -2.4167 -4.9151 14 8 -6.2078 -1.3834 -6.6200 15 8 -5.7094 -0.1246 -4.5667 16 6 -3.7983 -1.7181 -2.5625 17 6 -1.3704 -1.0127 -2.1572 18 6 0.0530 -1.5773 -2.0846 19 6 2.9349 -1.3783 -1.2121 20 6 3.9971 -2.4036 -0.7436 21 6 4.1901 -2.0904 0.7547 22 6 2.9029 -1.3920 1.2270 23 1 -0.7109 -4.3056 -0.1367 24 1 -0.6364 -4.3243 -1.9176 25 1 -2.4968 -2.6459 -0.1720 26 1 -2.9612 -3.9759 -1.2611 27 1 -2.7243 -3.8730 -3.6267 28 1 -1.4251 -2.7343 -4.1879 29 1 -3.0272 -0.9009 -4.4691 30 1 -4.1191 -2.9038 -5.7879 31 1 -5.1119 -3.1484 -4.3310 32 1 -6.7797 -0.6303 -6.8219 33 1 -6.3222 0.5252 -4.9374 34 1 -4.0130 -0.7011 -2.2345 35 1 -4.5555 -2.4352 -2.2454 36 1 -1.4629 -0.3688 -3.0317 37 1 -1.5802 -0.4370 -1.2557 38 1 0.7550 -0.7717 -1.8693 39 1 0.3096 -2.0440 -3.0356 40 1 2.4134 -1.7401 -2.0982 41 1 3.3924 -0.4073 -1.4014 42 1 4.9313 -2.2603 -1.2865 43 1 3.6298 -3.4212 -0.8764 44 1 5.0454 -1.4287 0.8907 45 1 4.3403 -3.0141 1.3136 46 1 3.1336 -0.3913 1.5923 47 1 2.4277 -1.9765 2.0149 There are 62 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 62 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 REAL300009850826.mol2 48 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 22:36:40 Heat of formation + Delta-G solvation = -106.551490 kcal Electronic energy + Delta-G solvation = -30606.206031 eV Core-core repulsion = 26407.855132 eV Total energy + Delta-G solvation = -4198.350899 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 311.196 amu Computer time = 2.51 seconds Orbital eigenvalues (eV) -42.26400 -41.16193 -39.19632 -37.76393 -36.86117 -34.83602 -33.00271 -32.70561 -32.16492 -32.08056 -30.30042 -29.69968 -28.59708 -26.93539 -25.00281 -24.43374 -22.98787 -21.92325 -21.50902 -21.02978 -19.73200 -18.77276 -17.61689 -17.23157 -17.00159 -16.65205 -16.04327 -15.94784 -15.74549 -15.62989 -15.40896 -15.26932 -15.06061 -14.86585 -14.70839 -14.55595 -14.24778 -13.93946 -13.75822 -13.43836 -13.27388 -13.11122 -12.92921 -12.50617 -12.38316 -12.25345 -12.13687 -12.03945 -11.97808 -11.93202 -11.38631 -11.35221 -11.28617 -11.04226 -10.92848 -10.79761 -10.62209 -10.22025 -10.03925 -9.88037 -9.49437 -9.37639 -6.30178 -1.83069 1.69611 2.24132 2.84852 2.93667 3.12815 3.21922 3.46669 3.55515 3.60097 3.66973 3.76964 3.88014 3.90083 3.97060 4.12811 4.21570 4.26279 4.39601 4.42799 4.45374 4.48241 4.57058 4.62836 4.63813 4.66775 4.71174 4.75602 4.80329 4.85048 4.86634 4.93480 4.99912 5.03916 5.06645 5.13810 5.16626 5.20154 5.28401 5.29793 5.40843 5.42467 5.66422 5.81139 6.46933 6.62112 6.81076 7.29529 8.05341 8.40186 Molecular weight = 311.20amu Principal moments of inertia in cm(-1) A = 0.023463 B = 0.003927 C = 0.003734 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1193.089459 B = 7128.316992 C = 7496.798673 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.700 6.700 2 C 0.497 3.503 3 O -0.730 6.730 4 C -0.157 4.157 5 C 0.550 3.450 6 O -0.592 6.592 7 N -0.591 5.591 8 C 0.106 3.894 9 C -0.108 4.108 10 C -0.078 4.078 11 C -0.066 4.066 12 C -0.167 4.167 13 C 0.408 3.592 14 O -0.805 6.805 15 O -0.747 6.747 16 C -0.123 4.123 17 C -0.109 4.109 18 C 0.121 3.879 19 C -0.095 4.095 20 C -0.110 4.110 21 C -0.111 4.111 22 C -0.099 4.099 23 H 0.068 0.932 24 H 0.109 0.891 25 H 0.028 0.972 26 H 0.124 0.876 27 H 0.153 0.847 28 H 0.111 0.889 29 H 0.117 0.883 30 H 0.188 0.812 31 H 0.188 0.812 32 H 0.321 0.679 33 H 0.323 0.677 34 H 0.039 0.961 35 H 0.121 0.879 36 H 0.068 0.932 37 H 0.046 0.954 38 H 0.055 0.945 39 H 0.096 0.904 40 H 0.081 0.919 41 H 0.063 0.937 42 H 0.097 0.903 43 H 0.068 0.932 44 H 0.075 0.925 45 H 0.074 0.926 46 H 0.042 0.958 47 H 0.053 0.947 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.533 -17.181 -10.464 20.175 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 -0.617 6.617 2 C 0.335 3.665 3 O -0.648 6.648 4 C -0.163 4.163 5 C 0.340 3.660 6 O -0.474 6.474 7 N -0.321 5.321 8 C -0.015 4.015 9 C -0.146 4.146 10 C -0.078 4.078 11 C -0.103 4.103 12 C -0.185 4.185 13 C 0.370 3.630 14 O -0.636 6.636 15 O -0.579 6.579 16 C -0.161 4.161 17 C -0.147 4.147 18 C -0.002 4.002 19 C -0.133 4.133 20 C -0.147 4.147 21 C -0.148 4.148 22 C -0.138 4.138 23 H 0.086 0.914 24 H 0.127 0.873 25 H 0.047 0.953 26 H 0.142 0.858 27 H 0.170 0.830 28 H 0.129 0.871 29 H 0.135 0.865 30 H 0.205 0.795 31 H 0.205 0.795 32 H 0.154 0.846 33 H 0.157 0.843 34 H 0.058 0.942 35 H 0.139 0.861 36 H 0.087 0.913 37 H 0.065 0.935 38 H 0.074 0.926 39 H 0.114 0.886 40 H 0.099 0.901 41 H 0.081 0.919 42 H 0.115 0.885 43 H 0.086 0.914 44 H 0.094 0.906 45 H 0.093 0.907 46 H 0.061 0.939 47 H 0.072 0.928 Dipole moment (debyes) X Y Z Total from point charges -0.756 -18.422 -9.542 20.760 hybrid contribution -1.155 2.669 0.388 2.934 sum -1.912 -15.753 -9.155 18.320 Atomic orbital electron populations 1.90599 1.18288 1.90893 1.61902 1.18329 0.86142 0.86681 0.75356 1.90605 1.74508 1.35911 1.63774 1.22742 0.97306 0.96347 0.99868 1.20099 0.80960 0.84620 0.80343 1.90490 1.73887 1.44680 1.38359 1.47768 1.33519 1.25958 1.24892 1.21827 0.88212 0.87850 1.03637 1.21830 0.96631 0.99065 0.97034 1.21404 0.95070 0.95512 0.95820 1.23373 0.95817 0.98414 0.92663 1.23960 0.95108 1.03934 0.95519 1.33020 0.72534 0.57639 0.99799 1.93363 1.69539 1.41386 1.59325 1.93439 1.67031 1.46461 1.50941 1.23229 0.96617 1.02446 0.93764 1.21608 0.94096 0.97182 1.01807 1.21771 0.98237 0.90882 0.89268 1.22476 0.95624 1.00287 0.94936 1.22349 0.99036 0.98018 0.95327 1.22064 0.95760 1.00191 0.96781 1.21901 0.96153 0.99542 0.96154 0.91377 0.87288 0.95307 0.85755 0.82954 0.87066 0.86481 0.79510 0.79488 0.84586 0.84337 0.94227 0.86072 0.91349 0.93544 0.92644 0.88631 0.90087 0.91874 0.88481 0.91376 0.90630 0.90731 0.93926 0.92793 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.70 -45.22 12.62 19.06 0.24 -44.98 16 2 C 0.50 30.62 5.04 71.24 0.36 30.98 16 3 O -0.73 -50.34 17.12 19.04 0.33 -50.01 16 4 C -0.16 -7.64 0.47 -52.60 -0.02 -7.66 16 5 C 0.55 25.07 5.86 87.66 0.51 25.59 16 6 O -0.59 -28.83 14.83 -3.04 -0.05 -28.88 16 7 N -0.59 -21.40 2.75 -818.64 -2.25 -23.65 16 8 C 0.11 2.68 6.30 86.42 0.54 3.23 16 9 C -0.11 -2.27 5.25 30.62 0.16 -2.11 16 10 C -0.08 -1.52 0.75 -52.07 -0.04 -1.56 16 11 C -0.07 -0.38 6.41 31.02 0.20 -0.18 16 12 C -0.17 -1.84 3.12 -10.22 -0.03 -1.87 16 13 C 0.41 2.58 9.38 71.98 0.68 3.25 16 14 O -0.80 -28.35 17.78 -127.47 -2.27 -30.62 16 15 O -0.75 -26.86 17.00 -127.47 -2.17 -29.03 16 16 C -0.12 -2.21 6.70 31.01 0.21 -2.00 16 17 C -0.11 -3.57 4.88 30.61 0.15 -3.42 16 18 C 0.12 4.12 3.75 86.41 0.32 4.44 16 19 C -0.10 -3.71 5.02 31.88 0.16 -3.55 16 20 C -0.11 -3.40 6.61 31.67 0.21 -3.19 16 21 C -0.11 -3.81 6.80 31.32 0.21 -3.60 16 22 C -0.10 -4.60 5.70 31.32 0.18 -4.43 16 23 H 0.07 2.04 6.98 -2.39 -0.02 2.02 16 24 H 0.11 1.69 8.05 -2.38 -0.02 1.67 16 25 H 0.03 0.88 8.14 -2.38 -0.02 0.86 16 26 H 0.12 1.28 8.12 -2.39 -0.02 1.26 16 27 H 0.15 -0.71 8.03 -2.39 -0.02 -0.73 16 28 H 0.11 0.49 7.33 -2.38 -0.02 0.48 16 29 H 0.12 2.02 7.60 -2.39 -0.02 2.00 16 30 H 0.19 -0.60 8.14 -2.39 -0.02 -0.62 16 31 H 0.19 -0.67 7.84 -2.39 -0.02 -0.69 16 32 H 0.32 10.83 8.90 -74.06 -0.66 10.17 16 33 H 0.32 11.12 8.90 -74.06 -0.66 10.46 16 34 H 0.04 1.12 8.09 -2.39 -0.02 1.10 16 35 H 0.12 1.36 7.85 -2.38 -0.02 1.34 16 36 H 0.07 2.08 7.30 -2.39 -0.02 2.06 16 37 H 0.05 2.17 5.95 -2.39 -0.01 2.15 16 38 H 0.06 2.46 3.48 -2.39 -0.01 2.45 16 39 H 0.10 2.24 7.42 -2.39 -0.02 2.23 16 40 H 0.08 2.75 6.08 -2.39 -0.01 2.73 16 41 H 0.06 2.68 7.74 -2.39 -0.02 2.67 16 42 H 0.10 2.35 8.14 -2.39 -0.02 2.33 16 43 H 0.07 2.00 8.14 -2.39 -0.02 1.98 16 44 H 0.07 2.34 8.14 -2.39 -0.02 2.32 16 45 H 0.07 2.32 8.14 -2.39 -0.02 2.30 16 46 H 0.04 2.15 7.52 -2.39 -0.02 2.13 16 47 H 0.05 2.60 6.89 -2.39 -0.02 2.59 16 Total: -1.00 -111.91 353.08 -4.09 -116.00 By element: Atomic # 1 Polarization: 58.99 SS G_CDS: -1.73 Total: 57.26 kcal Atomic # 6 Polarization: 30.11 SS G_CDS: 3.80 Total: 33.90 kcal Atomic # 7 Polarization: -21.40 SS G_CDS: -2.25 Total: -23.65 kcal Atomic # 8 Polarization: -179.60 SS G_CDS: -3.91 Total: -183.51 kcal Total: -111.91 -4.09 -116.00 kcal The number of atoms in the molecule is 47 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. REAL300009850826.mol2 48 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 9.444 kcal (2) G-P(sol) polarization free energy of solvation -111.906 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -102.462 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.090 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -115.995 kcal (6) G-S(sol) free energy of system = (1) + (5) -106.551 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.52 seconds