Wall clock time and date at job start Mon Jan 13 2020 22:53:25 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 * 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 O 2 2 C 1.21930 * 1 3 3 O 1.21920 * 119.99586 * 2 1 4 4 C 1.50700 * 119.99827 * 180.02562 * 2 1 3 5 5 H 1.08996 * 109.46827 * 19.99944 * 4 2 1 6 6 C 1.52998 * 109.46901 * 259.99935 * 4 2 1 7 7 C 1.53004 * 109.46664 * 179.97438 * 6 4 2 8 8 C 1.52998 * 109.47132 * 60.00020 * 7 6 4 9 9 C 1.53001 * 109.47353 * 299.99934 * 8 7 6 10 10 H 1.09002 * 109.46735 * 299.99985 * 9 8 7 11 11 C 1.50700 * 109.47322 * 180.02562 * 9 8 7 12 12 O 1.21288 * 119.99573 * 273.99079 * 11 9 8 13 13 N 1.34773 * 120.00380 * 93.99116 * 11 9 8 14 14 C 1.47530 * 125.66024 * 174.95336 * 13 11 9 15 15 C 1.55136 * 104.99681 * 203.94914 * 14 13 11 16 16 C 1.53951 * 101.42463 * 324.25956 * 15 14 13 17 17 C 1.52508 * 115.78378 * 264.92236 * 16 15 14 18 18 C 1.54012 * 86.67537 * 217.22731 * 17 16 15 19 19 C 1.53000 * 113.57374 * 139.08307 * 18 17 16 20 Xx 1.57002 * 109.46971 * 176.39919 * 19 18 17 21 20 O 1.42002 * 119.99819 * 239.99535 * 20 19 18 22 21 O 1.41993 * 119.99958 * 60.00403 * 20 19 18 23 22 C 1.52654 * 115.85825 * 163.34407 * 16 15 14 24 23 C 1.47341 * 125.65433 * 354.98621 * 13 11 9 25 24 C 1.52996 * 109.46899 * 59.99751 * 9 8 7 26 25 H 1.08996 * 109.47387 * 299.99666 * 6 4 2 27 26 H 1.09000 * 109.47459 * 59.99966 * 6 4 2 28 27 H 1.09005 * 109.46758 * 179.97438 * 7 6 4 29 28 H 1.09002 * 109.47377 * 299.99778 * 7 6 4 30 29 H 1.08992 * 109.47354 * 179.97438 * 8 7 6 31 30 H 1.09002 * 109.47188 * 59.99641 * 8 7 6 32 31 H 1.08999 * 110.33337 * 322.83193 * 14 13 11 33 32 H 1.09001 * 110.33012 * 85.07080 * 14 13 11 34 33 H 1.08999 * 111.03843 * 206.21764 * 15 14 13 35 34 H 1.09006 * 111.03151 * 82.28887 * 15 14 13 36 35 H 1.08991 * 113.67815 * 102.77542 * 17 16 15 37 36 H 1.09004 * 113.67191 * 331.66973 * 17 16 15 38 37 H 1.09001 * 113.56977 * 269.77544 * 18 17 16 39 38 H 1.09004 * 109.47423 * 56.40236 * 19 18 17 40 39 H 1.08995 * 109.47281 * 296.39748 * 19 18 17 41 40 H 0.96700 * 113.99410 * 180.02562 * 21 20 19 42 41 H 0.96700 * 113.99976 * 179.97438 * 22 20 19 43 42 H 1.09001 * 113.68076 * 28.28684 * 23 16 15 44 43 H 1.09009 * 113.72635 * 257.13437 * 23 16 15 45 44 H 1.08994 * 109.97935 * 58.65953 * 24 13 11 46 45 H 1.09001 * 110.00489 * 297.39520 * 24 13 11 47 46 H 1.09002 * 109.47236 * 60.00541 * 25 9 8 48 47 H 1.09009 * 109.47108 * 180.02562 * 25 9 8 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 1 1.3181 -2.1024 -0.3524 6 6 2.4447 -1.6221 1.4199 7 6 3.2091 -2.9475 1.4193 8 6 4.4210 -2.8369 0.4920 9 6 3.9491 -2.5198 -0.9285 10 1 3.2940 -3.3170 -1.2801 11 6 5.1427 -2.4115 -1.8420 12 8 5.7329 -1.3570 -1.9461 13 7 5.5545 -3.4863 -2.5432 14 6 6.6353 -3.4956 -3.5473 15 6 6.3205 -4.7064 -4.4647 16 6 5.7445 -5.7138 -3.4531 17 6 6.7360 -6.7234 -2.8843 18 6 5.5874 -7.7480 -2.9401 19 6 6.0256 -9.1328 -3.4208 20 8 4.8781 -11.2818 -2.5399 21 8 3.6329 -9.8513 -4.1058 22 6 4.9610 -6.8810 -4.0483 23 6 4.9993 -4.8468 -2.4346 24 6 3.1847 -1.1945 -0.9279 25 1 3.0993 -0.8249 1.7717 26 1 1.5813 -1.7014 2.0804 27 1 3.5457 -3.1732 2.4312 28 1 2.5540 -3.7447 1.0677 29 1 4.9658 -3.7809 0.4919 30 1 5.0760 -2.0398 0.8436 31 1 6.6246 -2.5706 -4.1239 32 1 7.6020 -3.6293 -3.0619 33 1 7.2284 -5.0928 -4.9279 34 1 5.5796 -4.4431 -5.2196 35 1 7.0660 -6.4903 -1.8721 36 1 7.5612 -6.9538 -3.5583 37 1 4.9925 -7.7859 -2.0276 38 1 6.8280 -9.5021 -2.7821 39 1 6.3815 -9.0648 -4.4488 40 1 4.0804 -11.8279 -2.5632 41 1 2.9375 -10.5150 -4.0004 42 1 5.2814 -7.1562 -5.0531 43 1 3.8798 -6.7732 -3.9612 44 1 3.9341 -4.8339 -2.6650 45 1 5.1577 -5.2349 -1.4284 46 1 3.8397 -0.3974 -0.5763 47 1 2.8480 -0.9688 -1.9398 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300009850877.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 22:53:25 Heat of formation + Delta-G solvation = -78.285431 kcal Electronic energy + Delta-G solvation = -29039.998915 eV Core-core repulsion = 24842.873724 eV Total energy + Delta-G solvation = -4197.125191 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 = 1.34 seconds Orbital eigenvalues (eV) -41.53772 -39.74574 -37.90129 -36.38229 -35.83581 -32.07493 -32.02049 -31.81500 -31.29320 -30.63169 -30.08434 -29.60661 -26.97595 -26.80392 -24.47369 -22.79762 -22.32772 -21.28549 -19.96928 -19.51496 -18.80635 -17.80870 -16.72410 -16.69218 -16.12376 -15.46776 -15.17234 -14.95245 -14.51474 -14.42257 -14.30485 -13.95823 -13.82540 -13.74529 -13.69333 -13.50692 -13.22426 -12.99936 -12.90812 -12.73166 -12.53292 -12.41312 -12.26961 -11.88302 -11.80144 -11.53905 -11.24692 -11.10449 -11.00765 -10.79460 -10.54243 -10.27289 -10.04352 -10.02235 -9.94186 -9.62853 -9.29546 -8.91349 -8.80730 -7.50273 -7.38961 -6.84289 -5.29699 -1.71662 2.71922 2.79448 3.07753 3.24824 3.35291 3.56960 3.68643 3.75351 4.03567 4.20515 4.47368 4.59489 4.71505 4.73494 4.79646 4.86537 5.01806 5.06424 5.12785 5.19118 5.25876 5.28585 5.39698 5.40384 5.45307 5.49004 5.57231 5.62682 5.67175 5.88540 5.89844 6.01363 6.08774 6.14094 6.22653 6.44323 6.46520 6.62158 6.80615 6.87911 7.10689 7.19725 7.33246 7.40062 7.52419 7.70850 8.24406 10.69079 11.08680 Molecular weight = 311.20amu Principal moments of inertia in cm(-1) A = 0.015347 B = 0.003385 C = 0.003058 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1824.046995 B = 8270.661030 C = 9153.703221 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.705 6.705 2 C 0.497 3.503 3 O -0.695 6.695 4 C -0.151 4.151 5 H 0.059 0.941 6 C -0.099 4.099 7 C -0.113 4.113 8 C -0.100 4.100 9 C -0.101 4.101 10 H 0.083 0.917 11 C 0.537 3.463 12 O -0.527 6.527 13 N -0.627 5.627 14 C 0.105 3.895 15 C -0.117 4.117 16 C -0.095 4.095 17 C -0.088 4.088 18 C -0.176 4.176 19 C 0.389 3.611 20 O -0.740 6.740 21 O -0.707 6.707 22 C -0.107 4.107 23 C 0.123 3.877 24 C -0.075 4.075 25 H 0.062 0.938 26 H 0.058 0.942 27 H 0.060 0.940 28 H 0.059 0.941 29 H 0.055 0.945 30 H 0.069 0.931 31 H 0.079 0.921 32 H 0.066 0.934 33 H 0.087 0.913 34 H 0.086 0.914 35 H 0.101 0.899 36 H 0.102 0.898 37 H 0.141 0.859 38 H 0.137 0.863 39 H 0.137 0.863 40 H 0.327 0.673 41 H 0.329 0.671 42 H 0.099 0.901 43 H 0.093 0.907 44 H 0.081 0.919 45 H 0.075 0.925 46 H 0.080 0.920 47 H 0.053 0.947 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 19.314 -21.333 -8.683 30.059 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 -0.621 6.621 2 C 0.332 3.668 3 O -0.611 6.611 4 C -0.172 4.172 5 H 0.077 0.923 6 C -0.137 4.137 7 C -0.151 4.151 8 C -0.138 4.138 9 C -0.122 4.122 10 H 0.101 0.899 11 C 0.327 3.673 12 O -0.402 6.402 13 N -0.363 5.363 14 C -0.018 4.018 15 C -0.155 4.155 16 C -0.096 4.096 17 C -0.125 4.125 18 C -0.193 4.193 19 C 0.346 3.654 20 O -0.570 6.570 21 O -0.538 6.538 22 C -0.145 4.145 23 C 0.000 4.000 24 C -0.113 4.113 25 H 0.081 0.919 26 H 0.076 0.924 27 H 0.079 0.921 28 H 0.078 0.922 29 H 0.073 0.927 30 H 0.088 0.912 31 H 0.097 0.903 32 H 0.084 0.916 33 H 0.105 0.895 34 H 0.104 0.896 35 H 0.119 0.881 36 H 0.120 0.880 37 H 0.159 0.841 38 H 0.155 0.845 39 H 0.154 0.846 40 H 0.161 0.839 41 H 0.163 0.837 42 H 0.117 0.883 43 H 0.112 0.888 44 H 0.099 0.901 45 H 0.093 0.907 46 H 0.099 0.901 47 H 0.071 0.929 Dipole moment (debyes) X Y Z Total from point charges 20.600 -19.323 -8.747 29.568 hybrid contribution -1.239 -1.713 0.003 2.114 sum 19.361 -21.035 -8.744 29.896 Atomic orbital electron populations 1.90615 1.18234 1.90577 1.62709 1.18135 0.86047 0.86313 0.76275 1.90612 1.73997 1.34483 1.61995 1.22322 0.96823 1.03642 0.94407 0.92294 1.21301 0.99252 0.95883 0.97277 1.21547 0.96355 0.98803 0.98389 1.21406 0.98404 1.00912 0.93045 1.21454 0.93920 1.02087 0.94760 0.89916 1.20755 0.85083 0.81787 0.79658 1.90712 1.56874 1.27844 1.64762 1.48674 1.37002 1.08812 1.41844 1.22212 0.90701 0.99106 0.89767 1.22666 1.01745 0.94281 0.96838 1.21930 0.96631 0.94052 0.96975 1.23111 0.94783 0.90239 1.04379 1.24121 1.01919 0.88772 1.04520 1.31942 0.57804 0.70953 1.04704 1.93408 1.35748 1.51623 1.76243 1.93412 1.39473 1.46238 1.74665 1.22995 1.02357 0.91930 0.97206 1.21657 0.98304 0.81665 0.98375 1.21168 0.96550 0.93786 0.99832 0.91920 0.92350 0.92147 0.92183 0.92669 0.91207 0.90264 0.91611 0.89485 0.89574 0.88090 0.87982 0.84143 0.84510 0.84564 0.83927 0.83702 0.88259 0.88800 0.90113 0.90726 0.90117 0.92868 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 -26.23 18.00 -20.23 -0.36 -26.60 16 2 C 0.50 16.82 6.99 36.01 0.25 17.07 16 3 O -0.69 -25.59 17.29 -20.23 -0.35 -25.94 16 4 C -0.15 -3.84 2.58 -91.77 -0.24 -4.07 16 5 H 0.06 1.44 8.14 -51.93 -0.42 1.01 16 6 C -0.10 -2.13 5.19 -26.73 -0.14 -2.27 16 7 C -0.11 -1.77 5.92 -26.73 -0.16 -1.93 16 8 C -0.10 -1.47 5.19 -26.73 -0.14 -1.61 16 9 C -0.10 -1.67 2.14 -91.77 -0.20 -1.87 16 10 H 0.08 1.20 6.92 -51.93 -0.36 0.85 16 11 C 0.54 8.63 6.85 -10.99 -0.08 8.55 16 12 O -0.53 -10.71 16.56 5.55 0.09 -10.62 16 13 N -0.63 -6.91 3.34 -170.78 -0.57 -7.48 16 14 C 0.10 0.87 6.90 -2.35 -0.02 0.86 16 15 C -0.12 -0.51 6.44 -25.11 -0.16 -0.67 16 16 C -0.10 -0.35 0.92 -154.41 -0.14 -0.49 16 17 C -0.09 -0.04 6.89 -26.45 -0.18 -0.22 16 18 C -0.18 -0.36 4.11 -89.59 -0.37 -0.72 16 19 C 0.39 0.79 9.04 37.16 0.34 1.12 16 20 O -0.74 -11.06 17.78 -57.73 -1.03 -12.08 16 21 O -0.71 -9.81 17.67 -57.73 -1.02 -10.83 16 22 C -0.11 -0.38 6.98 -26.38 -0.18 -0.56 16 23 C 0.12 0.89 5.60 -3.52 -0.02 0.87 16 24 C -0.08 -1.72 3.85 -26.73 -0.10 -1.82 16 25 H 0.06 1.41 8.14 -51.93 -0.42 0.99 16 26 H 0.06 1.27 8.14 -51.93 -0.42 0.84 16 27 H 0.06 0.81 8.14 -51.93 -0.42 0.39 16 28 H 0.06 0.87 8.14 -51.93 -0.42 0.45 16 29 H 0.05 0.63 8.14 -51.93 -0.42 0.21 16 30 H 0.07 1.13 8.14 -51.93 -0.42 0.71 16 31 H 0.08 0.81 8.09 -51.93 -0.42 0.39 16 32 H 0.07 0.49 8.14 -51.93 -0.42 0.06 16 33 H 0.09 0.16 7.97 -51.93 -0.41 -0.26 16 34 H 0.09 0.45 8.14 -51.93 -0.42 0.02 16 35 H 0.10 0.06 8.03 -51.93 -0.42 -0.36 16 36 H 0.10 -0.23 7.98 -51.93 -0.41 -0.64 16 37 H 0.14 0.48 8.14 -51.93 -0.42 0.05 16 38 H 0.14 -0.15 8.14 -51.93 -0.42 -0.57 16 39 H 0.14 -0.23 7.88 -51.93 -0.41 -0.64 16 40 H 0.33 4.39 8.90 45.56 0.41 4.80 16 41 H 0.33 4.21 8.90 45.56 0.41 4.62 16 42 H 0.10 0.23 7.92 -51.93 -0.41 -0.19 16 43 H 0.09 0.56 8.01 -51.92 -0.42 0.14 16 44 H 0.08 0.64 7.44 -51.93 -0.39 0.26 16 45 H 0.07 0.46 7.89 -51.93 -0.41 0.05 16 46 H 0.08 2.06 7.59 -51.93 -0.39 1.67 16 47 H 0.05 1.26 8.14 -51.92 -0.42 0.84 16 LS Contribution 377.45 15.07 5.69 5.69 Total: -1.00 -52.14 377.45 -7.80 -59.93 By element: Atomic # 1 Polarization: 24.41 SS G_CDS: -8.71 Total: 15.70 kcal Atomic # 6 Polarization: 13.76 SS G_CDS: -1.53 Total: 12.23 kcal Atomic # 7 Polarization: -6.91 SS G_CDS: -0.57 Total: -7.48 kcal Atomic # 8 Polarization: -83.40 SS G_CDS: -2.67 Total: -86.07 kcal Total LS contribution 5.69 Total: 5.69 kcal Total: -52.14 -7.80 -59.93 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. REAL300009850877.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 -18.352 kcal (2) G-P(sol) polarization free energy of solvation -52.136 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -70.488 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.798 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -59.933 kcal (6) G-S(sol) free energy of system = (1) + (5) -78.285 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.35 seconds