Wall clock time and date at job start Fri Jan 17 2020 01:15:38 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.52999 * 1 3 3 O 1.42905 * 109.46728 * 2 1 4 4 C 1.35896 * 117.00039 * 179.97438 * 3 2 1 5 5 C 1.38738 * 120.05353 * 359.72616 * 4 3 2 6 6 C 1.38148 * 119.94048 * 179.74738 * 5 4 3 7 7 C 1.38261 * 120.05800 * 0.50500 * 6 5 4 8 8 C 1.50703 * 119.94589 * 179.75166 * 7 6 5 9 9 N 1.46894 * 109.46699 * 320.01542 * 8 7 6 10 10 H 1.00906 * 109.47796 * 305.00258 * 9 8 7 11 11 H 1.00901 * 109.47405 * 65.00145 * 9 8 7 12 12 C 1.46906 * 109.47212 * 185.00325 * 9 8 7 13 13 C 1.50705 * 109.47164 * 180.02562 * 12 9 8 14 14 C 1.38368 * 119.87341 * 269.71945 * 13 12 9 15 15 C 1.37977 * 120.11566 * 179.76703 * 14 13 12 16 16 C 1.39382 * 119.87848 * 0.53148 * 15 14 13 17 Xx 1.57007 * 120.12205 * 179.69894 * 16 15 14 18 17 O 1.41996 * 120.00098 * 180.02562 * 17 16 15 19 18 O 1.41999 * 119.99816 * 0.02566 * 17 16 15 20 19 C 1.39393 * 119.75977 * 359.72391 * 16 15 14 21 20 C 1.37976 * 119.87449 * 359.97438 * 20 16 15 22 21 C 1.50699 * 109.47589 * 80.01883 * 8 7 6 23 22 O 1.21918 * 119.99816 * 89.99981 * 22 8 7 24 23 O 1.21921 * 119.99400 * 270.00724 * 22 8 7 25 24 C 1.38262 * 120.11048 * 359.76434 * 7 6 5 26 25 C 1.38145 * 120.05942 * 359.97438 * 25 7 6 27 26 H 1.09001 * 109.47362 * 60.00784 * 1 2 3 28 27 H 1.09002 * 109.46716 * 180.02562 * 1 2 3 29 28 H 1.09000 * 109.47486 * 300.00062 * 1 2 3 30 29 H 1.09000 * 109.47486 * 239.99938 * 2 1 3 31 30 H 1.09001 * 109.47362 * 119.99215 * 2 1 3 32 31 H 1.07995 * 120.02746 * 359.97438 * 5 4 3 33 32 H 1.08004 * 119.97067 * 180.22662 * 6 5 4 34 33 H 1.08998 * 109.47046 * 200.02019 * 8 7 6 35 34 H 1.09000 * 109.46441 * 299.99991 * 12 9 8 36 35 H 1.08999 * 109.47123 * 59.99847 * 12 9 8 37 36 H 1.07996 * 119.94064 * 0.02938 * 14 13 12 38 37 H 1.08000 * 120.05926 * 180.23780 * 15 14 13 39 38 H 0.96695 * 114.00280 * 180.02562 * 18 17 16 40 39 H 0.96702 * 113.99932 * 179.97438 * 19 17 16 41 40 H 1.08000 * 120.06027 * 180.02562 * 20 16 15 42 41 H 1.07999 * 119.93921 * 179.97438 * 21 20 16 43 42 H 1.08009 * 119.97583 * 179.97438 * 25 7 6 44 43 H 1.08000 * 120.03441 * 179.97438 * 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 8 2.0062 1.3474 0.0000 4 6 3.3535 1.5255 0.0005 5 6 4.1997 0.4261 0.0068 6 6 5.5689 0.6099 0.0021 7 6 6.0961 1.8881 0.0016 8 6 7.5901 2.0856 0.0021 9 7 8.2142 1.0982 0.8928 10 1 7.7994 1.1632 1.8104 11 1 8.0677 0.1711 0.5225 12 6 9.6556 1.3657 0.9870 13 6 10.2960 0.3523 1.9003 14 6 10.3988 0.6134 3.2552 15 6 10.9798 -0.3130 4.0967 16 6 11.4736 -1.5087 3.5779 17 8 12.6449 -3.7808 3.9977 18 8 12.2442 -2.3009 5.9208 19 6 11.3722 -1.7642 2.2113 20 6 10.7836 -0.8335 1.3799 21 6 8.1210 1.9067 -1.3968 22 8 8.1995 2.8651 -2.1463 23 8 8.4719 0.8034 -1.7791 24 6 5.2549 2.9853 0.0010 25 6 3.8850 2.8070 0.0003 26 1 -0.3634 0.5137 -0.8900 27 1 -0.3633 -1.0277 0.0005 28 1 -0.3634 0.5138 0.8900 29 1 1.8934 -0.5138 -0.8900 30 1 1.8934 -0.5137 0.8900 31 1 3.7884 -0.5724 0.0117 32 1 6.2281 -0.2456 0.0032 33 1 7.8236 3.0906 0.3535 34 1 10.1036 1.2954 -0.0042 35 1 9.8139 2.3672 1.3871 36 1 10.0197 1.5421 3.6554 37 1 11.0561 -0.1099 5.1546 38 1 13.0377 -4.3664 4.6594 39 1 12.6699 -3.0081 6.4245 40 1 11.7528 -2.6893 1.8042 41 1 10.7049 -1.0302 0.3209 42 1 5.6690 3.9828 0.0011 43 1 3.2282 3.6644 0.0003 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300018592414.mol2 44 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 01:15:38 Heat of formation + Delta-G solvation = 79.702726 kcal Electronic energy + Delta-G solvation = -27806.183863 eV Core-core repulsion = 23555.962109 eV Total energy + Delta-G solvation = -4250.221755 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 318.157 amu Computer time = 1.04 seconds Orbital eigenvalues (eV) -43.02846 -41.47845 -40.80897 -38.61135 -38.51943 -34.61796 -34.27945 -33.39454 -33.20563 -33.01464 -32.61094 -32.31493 -31.45187 -28.10699 -27.38218 -25.29022 -24.92408 -23.63965 -23.40739 -22.56118 -21.36553 -19.85524 -19.74098 -19.20460 -18.05007 -17.44062 -17.39029 -17.26158 -17.01297 -16.84545 -16.59471 -16.00031 -15.72649 -15.70001 -15.56743 -15.09698 -15.05589 -14.96870 -14.80107 -14.60006 -14.48280 -14.45465 -14.23403 -14.10891 -13.60195 -13.24698 -13.21078 -12.94371 -12.84440 -12.01469 -11.94244 -11.45845 -11.31039 -11.26751 -11.24387 -10.29561 -10.08225 -10.00229 -9.90854 -9.78798 -9.13587 -6.41263 -3.27763 -1.34514 -0.94939 -0.09785 0.06487 0.48623 1.36415 1.87051 1.99487 2.20747 2.34819 2.50186 2.51714 2.70375 2.72465 2.86135 2.88503 3.04301 3.23911 3.47084 3.50701 3.60485 3.63520 3.71060 3.78637 3.82629 3.85385 3.86572 3.89269 3.97395 4.03980 4.10294 4.10668 4.22068 4.33116 4.36111 4.43086 4.58596 4.69175 4.69377 4.90229 4.95748 5.08486 5.16111 5.45569 6.19899 6.34591 6.53261 8.20331 8.45170 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.154 4.154 2 C 0.052 3.948 3 O -0.312 6.312 4 C 0.147 3.853 5 C -0.202 4.202 6 C -0.073 4.073 7 C -0.148 4.148 8 C -0.001 4.001 9 N -0.485 5.485 10 H 0.412 0.588 11 H 0.427 0.573 12 C 0.047 3.953 13 C -0.143 4.143 14 C -0.054 4.054 15 C -0.109 4.109 16 C 0.328 3.672 17 O -0.647 6.647 18 O -0.654 6.654 19 C -0.106 4.106 20 C -0.045 4.045 21 C 0.497 3.503 22 O -0.629 6.629 23 O -0.665 6.665 24 C -0.046 4.046 25 C -0.146 4.146 26 H 0.069 0.931 27 H 0.081 0.919 28 H 0.067 0.933 29 H 0.065 0.935 30 H 0.064 0.936 31 H 0.135 0.865 32 H 0.123 0.877 33 H 0.139 0.861 34 H 0.155 0.845 35 H 0.142 0.858 36 H 0.171 0.829 37 H 0.178 0.822 38 H 0.342 0.658 39 H 0.341 0.659 40 H 0.180 0.820 41 H 0.179 0.821 42 H 0.140 0.860 43 H 0.140 0.860 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.790 0.355 9.113 9.876 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 -0.211 4.211 2 C -0.022 4.022 3 O -0.225 6.225 4 C 0.101 3.899 5 C -0.221 4.221 6 C -0.092 4.092 7 C -0.149 4.149 8 C -0.106 4.106 9 N 0.023 4.977 10 H 0.242 0.758 11 H 0.262 0.738 12 C -0.076 4.076 13 C -0.144 4.144 14 C -0.072 4.072 15 C -0.127 4.127 16 C 0.316 3.684 17 O -0.476 6.476 18 O -0.483 6.483 19 C -0.124 4.124 20 C -0.063 4.063 21 C 0.326 3.674 22 O -0.538 6.538 23 O -0.580 6.580 24 C -0.064 4.064 25 C -0.165 4.165 26 H 0.088 0.912 27 H 0.100 0.900 28 H 0.087 0.913 29 H 0.084 0.916 30 H 0.082 0.918 31 H 0.152 0.848 32 H 0.141 0.859 33 H 0.157 0.843 34 H 0.173 0.827 35 H 0.160 0.840 36 H 0.188 0.812 37 H 0.196 0.804 38 H 0.178 0.822 39 H 0.177 0.823 40 H 0.197 0.803 41 H 0.196 0.804 42 H 0.157 0.843 43 H 0.157 0.843 Dipole moment (debyes) X Y Z Total from point charges -4.268 1.702 7.610 8.890 hybrid contribution 0.721 -2.043 1.824 2.832 sum -3.547 -0.341 9.434 10.085 Atomic orbital electron populations 1.21798 0.92218 1.03278 1.03830 1.22893 0.96400 0.81335 1.01620 1.86126 1.18567 1.30011 1.87826 1.19130 0.82721 0.94102 0.93968 1.21206 0.93775 0.98656 1.08468 1.20627 0.95071 0.95716 0.97762 1.19120 0.91654 0.94478 1.09687 1.24314 0.93344 0.92820 1.00104 1.44224 1.14726 1.20746 1.18020 0.75770 0.73761 1.22439 0.78206 1.01011 1.05904 1.20071 1.03844 0.96273 0.94175 1.21208 0.97064 0.98299 0.90672 1.21654 0.97165 0.88800 1.05056 1.28968 0.90755 0.73019 0.75695 1.93453 1.84426 1.40843 1.28877 1.93446 1.84244 1.40077 1.30550 1.21751 0.99159 1.03311 0.88163 1.21429 0.94025 0.89982 1.00867 1.17880 0.78869 0.87473 0.83168 1.90915 1.62576 1.46200 1.54103 1.90845 1.60169 1.30369 1.76658 1.20787 0.92007 0.98644 0.94998 1.20515 0.95028 0.95324 1.05588 0.91238 0.90020 0.91349 0.91635 0.91803 0.84750 0.85878 0.84311 0.82728 0.84050 0.81188 0.80437 0.82213 0.82297 0.80290 0.80426 0.84265 0.84252 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 -0.15 0.40 10.28 37.16 0.38 0.78 16 2 C 0.05 -0.10 5.46 37.16 0.20 0.10 16 3 O -0.31 -0.20 10.14 -19.41 -0.20 -0.40 16 4 C 0.15 0.01 6.69 -39.21 -0.26 -0.25 16 5 C -0.20 0.31 9.04 -39.43 -0.36 -0.05 16 6 C -0.07 0.20 9.29 -39.61 -0.37 -0.16 16 7 C -0.15 0.36 4.83 -104.60 -0.51 -0.14 16 8 C 0.00 0.00 2.52 -70.02 -0.18 -0.17 16 9 N -0.48 5.29 1.28 -110.45 -0.14 5.15 16 10 H 0.41 -6.37 8.59 -39.29 -0.34 -6.71 16 11 H 0.43 -4.54 6.47 -39.29 -0.25 -4.79 16 12 C 0.05 -0.52 5.21 -4.97 -0.03 -0.54 16 13 C -0.14 1.56 5.36 -104.52 -0.56 1.00 16 14 C -0.05 0.60 9.68 -39.63 -0.38 0.21 16 15 C -0.11 0.74 9.75 -39.25 -0.38 0.36 16 16 C 0.33 -1.04 9.80 -38.73 -0.38 -1.42 16 17 O -0.65 -3.40 17.25 -57.73 -1.00 -4.40 16 18 O -0.65 -3.27 17.25 -57.73 -1.00 -4.27 16 19 C -0.11 0.61 9.75 -39.25 -0.38 0.22 16 20 C -0.04 0.40 9.68 -39.63 -0.38 0.02 16 21 C 0.50 2.81 6.08 36.00 0.22 3.02 16 22 O -0.63 -7.72 18.00 -20.22 -0.36 -8.09 16 23 O -0.67 -5.25 16.46 -20.23 -0.33 -5.58 16 24 C -0.05 0.07 9.66 -39.61 -0.38 -0.32 16 25 C -0.15 0.06 9.99 -39.43 -0.39 -0.34 16 26 H 0.07 -0.13 8.14 -51.93 -0.42 -0.55 16 27 H 0.08 -0.32 8.14 -51.93 -0.42 -0.75 16 28 H 0.07 -0.16 8.14 -51.93 -0.42 -0.58 16 29 H 0.07 -0.16 7.68 -51.93 -0.40 -0.56 16 30 H 0.06 -0.22 7.65 -51.93 -0.40 -0.62 16 31 H 0.13 -0.42 6.30 -52.49 -0.33 -0.75 16 32 H 0.12 -0.67 6.73 -52.48 -0.35 -1.02 16 33 H 0.14 -0.86 7.95 -51.93 -0.41 -1.27 16 34 H 0.15 -1.18 6.67 -51.93 -0.35 -1.53 16 35 H 0.14 -1.93 8.05 -51.93 -0.42 -2.35 16 36 H 0.17 -2.46 8.06 -52.49 -0.42 -2.88 16 37 H 0.18 -1.10 7.77 -52.49 -0.41 -1.51 16 38 H 0.34 0.99 8.90 45.56 0.41 1.40 16 39 H 0.34 0.95 8.90 45.56 0.41 1.35 16 40 H 0.18 -0.86 7.77 -52.49 -0.41 -1.27 16 41 H 0.18 -1.73 8.06 -52.49 -0.42 -2.16 16 42 H 0.14 -0.40 8.04 -52.48 -0.42 -0.82 16 43 H 0.14 -0.17 8.06 -52.49 -0.42 -0.59 16 LS Contribution 369.53 15.07 5.57 5.57 Total: 0.00 -29.85 369.53 -7.81 -37.66 By element: Atomic # 1 Polarization: -21.76 SS G_CDS: -6.21 Total: -27.97 kcal Atomic # 6 Polarization: 6.47 SS G_CDS: -4.14 Total: 2.33 kcal Atomic # 7 Polarization: 5.29 SS G_CDS: -0.14 Total: 5.15 kcal Atomic # 8 Polarization: -19.84 SS G_CDS: -2.89 Total: -22.73 kcal Total LS contribution 5.57 Total: 5.57 kcal Total: -29.85 -7.81 -37.66 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. REAL300018592414.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 117.359 kcal (2) G-P(sol) polarization free energy of solvation -29.847 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 87.512 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.809 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -37.656 kcal (6) G-S(sol) free energy of system = (1) + (5) 79.703 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.04 seconds