Wall clock time and date at job start Fri Jan 17 2020 01:12:57 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= 0 * 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 1.52996 * 1 3 3 C 1.53005 * 109.47214 * 2 1 4 4 C 1.50694 * 109.47395 * 119.99627 * 2 1 3 5 5 C 1.38242 * 120.00124 * 119.99680 * 4 2 1 6 6 C 1.38235 * 119.99995 * 180.02562 * 5 4 2 7 7 C 1.38232 * 120.00015 * 359.97438 * 6 5 4 8 8 C 1.50708 * 119.99735 * 179.97438 * 7 6 5 9 9 N 1.46902 * 109.46972 * 140.00468 * 8 7 6 10 10 H 1.00901 * 109.47186 * 64.99544 * 9 8 7 11 11 H 1.00902 * 109.46701 * 304.99533 * 9 8 7 12 12 C 1.46901 * 109.46784 * 184.99996 * 9 8 7 13 13 C 1.50701 * 109.46921 * 179.97438 * 12 9 8 14 14 C 1.38363 * 119.87913 * 269.72394 * 13 12 9 15 15 C 1.37980 * 120.12267 * 179.76817 * 14 13 12 16 16 C 1.39386 * 119.87480 * 0.52534 * 15 14 13 17 Xx 1.56997 * 120.12181 * 179.70578 * 16 15 14 18 17 O 1.42002 * 119.99973 * 180.02562 * 17 16 15 19 18 O 1.41998 * 119.99850 * 0.02562 * 17 16 15 20 19 C 1.39394 * 119.75757 * 359.72940 * 16 15 14 21 20 C 1.37974 * 119.87732 * 359.97438 * 20 16 15 22 21 C 1.50698 * 109.46939 * 260.00060 * 8 7 6 23 22 O 1.21918 * 120.00301 * 250.00172 * 22 8 7 24 23 O 1.21922 * 119.99928 * 70.00201 * 22 8 7 25 24 C 1.38231 * 120.00148 * 0.25621 * 7 6 5 26 25 C 1.38232 * 120.00093 * 359.49143 * 25 7 6 27 26 H 1.09001 * 109.47122 * 180.02562 * 1 2 3 28 27 H 1.09009 * 109.46838 * 300.00354 * 1 2 3 29 28 H 1.08995 * 109.47406 * 59.99906 * 1 2 3 30 29 H 1.09003 * 109.47425 * 239.99948 * 2 1 3 31 30 H 1.09002 * 109.47190 * 180.02562 * 3 2 1 32 31 H 1.09000 * 109.46658 * 299.99718 * 3 2 1 33 32 H 1.08995 * 109.47522 * 59.99998 * 3 2 1 34 33 H 1.08004 * 119.99597 * 0.02562 * 5 4 2 35 34 H 1.08000 * 119.99425 * 179.97438 * 6 5 4 36 35 H 1.09000 * 109.46880 * 20.00072 * 8 7 6 37 36 H 1.09002 * 109.47401 * 59.99682 * 12 9 8 38 37 H 1.09001 * 109.46874 * 299.99694 * 12 9 8 39 38 H 1.08002 * 119.93846 * 0.02562 * 14 13 12 40 39 H 1.07998 * 120.06028 * 180.23421 * 15 14 13 41 40 H 0.96705 * 113.99552 * 179.97438 * 18 17 16 42 41 H 0.96705 * 113.99871 * 179.97438 * 19 17 16 43 42 H 1.08005 * 120.06034 * 180.02562 * 20 16 15 44 43 H 1.07995 * 119.93903 * 180.02562 * 21 20 16 45 44 H 1.08000 * 119.99985 * 179.71998 * 25 7 6 46 45 H 1.07998 * 120.00612 * 180.23007 * 26 25 7 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 6 2.0400 1.4425 0.0000 4 6 2.0323 -0.7103 1.2304 5 6 2.8271 -1.8343 1.1037 6 6 3.2875 -2.4861 2.2324 7 6 2.9536 -2.0137 3.4879 8 6 3.4551 -2.7248 4.7184 9 7 3.8456 -1.7348 5.7310 10 1 3.0303 -1.2224 6.0324 11 1 4.5173 -1.0949 5.3342 12 6 4.4451 -2.4224 6.8824 13 6 4.8463 -1.4068 7.9210 14 6 6.1143 -0.8541 7.8908 15 6 6.4853 0.0798 8.8364 16 6 5.5836 0.4580 9.8297 17 8 5.0815 1.8980 11.9238 18 8 7.3008 2.0879 10.8809 19 6 4.3092 -0.1060 9.8584 20 6 3.9468 -1.0343 8.9043 21 6 2.3629 -3.6041 5.2706 22 8 1.8216 -3.3150 6.3240 23 8 2.0206 -4.6047 4.6638 24 6 2.1550 -0.8926 3.6147 25 6 1.6989 -0.2377 2.4860 26 1 -0.3633 -1.0277 0.0005 27 1 -0.3633 0.5139 0.8900 28 1 -0.3634 0.5138 -0.8899 29 1 1.8934 -0.5138 -0.8900 30 1 3.1300 1.4425 -0.0005 31 1 1.6767 1.9563 -0.8900 32 1 1.6767 1.9564 0.8899 33 1 3.0882 -2.2031 0.1227 34 1 3.9080 -3.3645 2.1332 35 1 4.3180 -3.3376 4.4576 36 1 5.3259 -2.9760 6.5568 37 1 3.7194 -3.1137 7.3109 38 1 6.8137 -1.1511 7.1233 39 1 7.4741 0.5134 8.8097 40 1 5.4292 2.5530 12.5445 41 1 7.4658 2.7279 11.5869 42 1 3.6065 0.1839 10.6257 43 1 2.9595 -1.4716 8.9253 44 1 1.8905 -0.5262 4.5956 45 1 1.0780 0.6404 2.5850 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018586632.mol2 46 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:12:57 Heat of formation + Delta-G solvation = 78.089435 kcal Electronic energy + Delta-G solvation = -27793.782075 eV Core-core repulsion = 23706.634936 eV Total energy + Delta-G solvation = -4087.147139 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 316.173 amu Computer time = 1.19 seconds Orbital eigenvalues (eV) -42.61303 -41.01370 -40.06360 -38.68039 -36.48394 -35.16221 -33.66290 -33.18119 -32.95649 -32.60513 -31.96608 -31.42056 -28.02156 -27.98022 -26.89668 -24.43707 -24.21695 -23.49858 -22.79518 -21.22322 -20.85335 -19.58306 -19.03530 -17.68417 -17.37083 -16.97966 -16.61793 -16.46447 -16.36562 -16.22798 -15.78897 -15.71938 -15.51117 -15.31897 -15.06895 -15.00420 -14.86782 -14.55414 -14.50423 -14.22608 -14.17840 -13.63008 -13.48683 -13.40744 -12.99683 -12.91708 -12.67807 -12.28302 -12.07876 -11.69339 -11.56694 -11.39742 -11.28982 -10.94028 -10.80116 -10.57340 -10.41084 -10.29879 -10.28512 -9.92588 -9.39947 -6.66655 -2.92790 -0.96664 -0.44161 0.12026 0.40058 1.05979 1.84197 2.43960 2.60027 2.71939 2.78474 2.94745 3.07032 3.20130 3.26808 3.41838 3.50909 3.68106 3.77780 3.85173 3.90778 3.95793 4.12013 4.19958 4.27380 4.27801 4.31029 4.41352 4.46268 4.49487 4.52493 4.53882 4.59253 4.68967 4.76801 4.85590 4.90583 4.92956 4.97141 4.99842 5.05937 5.12739 5.28396 5.34388 5.37519 5.43979 5.69471 5.95269 6.30061 6.48291 7.83639 8.00539 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.147 4.147 2 C -0.061 4.061 3 C -0.141 4.141 4 C -0.071 4.071 5 C -0.128 4.128 6 C -0.091 4.091 7 C -0.116 4.116 8 C 0.040 3.960 9 N -0.470 5.470 10 H 0.431 0.569 11 H 0.445 0.555 12 C 0.046 3.954 13 C -0.103 4.103 14 C -0.007 4.007 15 C -0.108 4.108 16 C 0.333 3.667 17 O -0.751 6.751 18 O -0.739 6.739 19 C -0.115 4.115 20 C -0.025 4.025 21 C 0.483 3.517 22 O -0.696 6.696 23 O -0.707 6.707 24 C -0.118 4.118 25 C -0.119 4.119 26 H 0.044 0.956 27 H 0.059 0.941 28 H 0.065 0.935 29 H 0.080 0.920 30 H 0.058 0.942 31 H 0.061 0.939 32 H 0.061 0.939 33 H 0.133 0.867 34 H 0.139 0.861 35 H 0.176 0.824 36 H 0.187 0.813 37 H 0.135 0.865 38 H 0.236 0.764 39 H 0.182 0.818 40 H 0.333 0.667 41 H 0.335 0.665 42 H 0.168 0.832 43 H 0.197 0.803 44 H 0.146 0.854 45 H 0.136 0.864 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.295 3.626 -7.938 12.040 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 -0.205 4.205 2 C -0.080 4.080 3 C -0.198 4.198 4 C -0.071 4.071 5 C -0.146 4.146 6 C -0.110 4.110 7 C -0.116 4.116 8 C -0.067 4.067 9 N 0.035 4.965 10 H 0.266 0.734 11 H 0.282 0.718 12 C -0.075 4.075 13 C -0.103 4.103 14 C -0.024 4.024 15 C -0.125 4.125 16 C 0.328 3.672 17 O -0.582 6.582 18 O -0.570 6.570 19 C -0.133 4.133 20 C -0.043 4.043 21 C 0.318 3.682 22 O -0.613 6.613 23 O -0.621 6.621 24 C -0.137 4.137 25 C -0.137 4.137 26 H 0.063 0.937 27 H 0.078 0.922 28 H 0.084 0.916 29 H 0.098 0.902 30 H 0.078 0.922 31 H 0.080 0.920 32 H 0.080 0.920 33 H 0.151 0.849 34 H 0.157 0.843 35 H 0.193 0.807 36 H 0.205 0.795 37 H 0.153 0.847 38 H 0.253 0.747 39 H 0.199 0.801 40 H 0.168 0.832 41 H 0.170 0.830 42 H 0.185 0.815 43 H 0.213 0.787 44 H 0.163 0.837 45 H 0.154 0.846 Dipole moment (debyes) X Y Z Total from point charges 7.604 1.996 -8.838 11.829 hybrid contribution 0.205 2.177 2.036 2.987 sum 7.809 4.173 -6.803 11.166 Atomic orbital electron populations 1.21882 0.94445 1.01581 1.02569 1.20209 0.95836 0.96771 0.95140 1.21832 1.01258 0.94206 1.02521 1.20192 0.96123 0.95267 0.95481 1.21325 0.98200 0.95546 0.99504 1.21155 0.99416 0.98917 0.91463 1.19273 1.02475 0.96834 0.93060 1.22981 1.05435 0.91153 0.87108 1.43781 1.20532 1.17543 1.14649 0.73434 0.71810 1.22621 1.06078 0.94620 0.84207 1.20163 0.94566 0.98079 0.97539 1.21891 0.96230 0.88981 0.95315 1.22135 1.02916 0.97670 0.89754 1.29095 0.93429 0.74059 0.70663 1.93393 1.45250 1.64657 1.54909 1.93367 1.47220 1.65329 1.51128 1.21913 0.93518 0.95827 1.02029 1.21694 1.02588 0.91002 0.88987 1.18559 0.82502 0.83474 0.83671 1.90769 1.62218 1.78751 1.29587 1.90880 1.70246 1.33972 1.67010 1.21154 0.96909 0.95631 0.99966 1.21146 1.00017 1.00825 0.91711 0.93653 0.92205 0.91575 0.90194 0.92240 0.92008 0.92004 0.84878 0.84300 0.80656 0.79520 0.84668 0.74741 0.80072 0.83175 0.82964 0.81459 0.78655 0.83675 0.84633 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.15 0.44 9.01 71.98 0.65 1.08 16 2 C -0.06 0.28 3.09 -11.54 -0.04 0.24 16 3 C -0.14 0.93 9.01 71.98 0.65 1.58 16 4 C -0.07 0.27 4.78 -19.86 -0.09 0.17 16 5 C -0.13 0.47 9.67 22.27 0.22 0.68 16 6 C -0.09 0.48 9.67 22.27 0.22 0.69 16 7 C -0.12 0.98 4.83 -19.86 -0.10 0.88 16 8 C 0.04 -0.52 2.52 43.42 0.11 -0.41 16 9 N -0.47 13.18 1.26 -503.35 -0.63 12.54 16 10 H 0.43 -11.68 6.60 -89.69 -0.59 -12.27 16 11 H 0.45 -17.40 8.59 -89.69 -0.77 -18.17 16 12 C 0.05 -1.33 5.12 85.56 0.44 -0.89 16 13 C -0.10 2.86 5.36 -19.80 -0.11 2.76 16 14 C -0.01 0.21 9.68 22.24 0.22 0.42 16 15 C -0.11 1.76 9.75 22.49 0.22 1.98 16 16 C 0.33 -1.82 9.80 22.82 0.22 -1.59 16 17 O -0.75 -14.18 17.25 -127.47 -2.20 -16.38 16 18 O -0.74 -12.42 17.25 -127.47 -2.20 -14.61 16 19 C -0.12 1.32 9.75 22.49 0.22 1.54 16 20 C -0.03 0.53 9.68 22.24 0.22 0.74 16 21 C 0.48 4.35 6.70 71.24 0.48 4.83 16 22 O -0.70 -8.62 15.23 19.06 0.29 -8.33 16 23 O -0.71 -17.66 18.00 19.05 0.34 -17.32 16 24 C -0.12 1.07 9.30 22.27 0.21 1.28 16 25 C -0.12 0.70 8.71 22.27 0.19 0.89 16 26 H 0.04 0.00 8.14 -2.39 -0.02 -0.02 16 27 H 0.06 -0.20 7.39 -2.38 -0.02 -0.22 16 28 H 0.07 -0.26 8.14 -2.39 -0.02 -0.28 16 29 H 0.08 -0.37 7.88 -2.39 -0.02 -0.39 16 30 H 0.06 -0.41 8.14 -2.39 -0.02 -0.43 16 31 H 0.06 -0.40 8.14 -2.39 -0.02 -0.41 16 32 H 0.06 -0.45 7.39 -2.39 -0.02 -0.47 16 33 H 0.13 -0.73 7.95 -2.91 -0.02 -0.75 16 34 H 0.14 -1.03 8.04 -2.91 -0.02 -1.05 16 35 H 0.18 -3.36 7.95 -2.39 -0.02 -3.38 16 36 H 0.19 -6.86 8.05 -2.39 -0.02 -6.88 16 37 H 0.14 -2.56 5.96 -2.39 -0.01 -2.58 16 38 H 0.24 -9.34 8.06 -2.91 -0.02 -9.36 16 39 H 0.18 -2.60 7.77 -2.91 -0.02 -2.62 16 40 H 0.33 5.32 8.90 -74.05 -0.66 4.66 16 41 H 0.34 4.82 8.90 -74.05 -0.66 4.16 16 42 H 0.17 -1.18 7.77 -2.91 -0.02 -1.21 16 43 H 0.20 -4.39 8.06 -2.91 -0.02 -4.41 16 44 H 0.15 -2.22 6.75 -2.91 -0.02 -2.24 16 45 H 0.14 -1.08 7.10 -2.91 -0.02 -1.10 16 Total: 0.00 -83.10 377.10 -3.53 -86.62 By element: Atomic # 1 Polarization: -56.38 SS G_CDS: -3.04 Total: -59.42 kcal Atomic # 6 Polarization: 12.98 SS G_CDS: 3.91 Total: 16.89 kcal Atomic # 7 Polarization: 13.18 SS G_CDS: -0.63 Total: 12.54 kcal Atomic # 8 Polarization: -52.87 SS G_CDS: -3.76 Total: -56.64 kcal Total: -83.10 -3.53 -86.62 kcal The number of atoms in the molecule is 45 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. REAL300018586632.mol2 46 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 164.714 kcal (2) G-P(sol) polarization free energy of solvation -83.095 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 81.619 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.530 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -86.625 kcal (6) G-S(sol) free energy of system = (1) + (5) 78.089 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.19 seconds