Wall clock time and date at job start Mon Jan 13 2020 22:38:30 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 1.21918 * 1 3 3 O 1.21927 * 119.99760 * 2 1 4 4 C 1.50696 * 120.00439 * 180.02562 * 2 1 3 5 5 O 1.42901 * 109.46812 * 359.97438 * 4 2 1 6 6 C 1.35915 * 117.00262 * 180.02562 * 5 4 2 7 7 C 1.38810 * 119.98264 * 359.97438 * 6 5 4 8 8 C 1.38286 * 120.24208 * 180.02562 * 7 6 5 9 9 C 1.37963 * 120.20142 * 0.02562 * 8 7 6 10 10 C 1.39603 * 119.97105 * 359.97438 * 9 8 7 11 11 C 1.47861 * 120.11962 * 179.97438 * 10 9 8 12 12 O 1.21547 * 120.00214 * 230.76397 * 11 10 9 13 13 N 1.34781 * 119.99485 * 50.77358 * 11 10 9 14 14 C 1.46925 * 120.63369 * 356.18692 * 13 11 10 15 15 C 1.53198 * 108.77405 * 126.36905 * 14 13 11 16 16 C 1.53037 * 109.31133 * 54.63756 * 15 14 13 17 17 C 1.53042 * 109.53790 * 298.63219 * 16 15 14 18 Xx 1.57008 * 109.50052 * 181.31472 * 17 16 15 19 18 O 1.41991 * 120.00147 * 149.99700 * 18 17 16 20 19 O 1.42007 * 119.99684 * 330.00462 * 18 17 16 21 20 C 1.46928 * 120.62532 * 176.16619 * 13 11 10 22 21 C 1.38490 * 119.98661 * 180.28308 * 6 5 4 23 22 H 1.08997 * 109.47277 * 239.99641 * 4 2 1 24 23 H 1.08996 * 109.47381 * 119.99361 * 4 2 1 25 24 H 1.08008 * 119.87887 * 359.97438 * 7 6 5 26 25 H 1.07998 * 119.89997 * 179.97438 * 8 7 6 27 26 H 1.08007 * 120.01482 * 179.97438 * 9 8 7 28 27 H 1.09000 * 109.58552 * 6.58929 * 14 13 11 29 28 H 1.08997 * 109.70573 * 246.23001 * 14 13 11 30 29 H 1.08998 * 109.49961 * 294.68694 * 15 14 13 31 30 H 1.08995 * 109.49465 * 174.58508 * 15 14 13 32 31 H 1.08998 * 109.46159 * 178.61187 * 16 15 14 33 32 H 1.09009 * 109.46314 * 58.65075 * 16 15 14 34 33 H 1.08993 * 109.50193 * 301.38168 * 17 16 15 35 34 H 0.96696 * 114.00007 * 180.02562 * 19 18 17 36 35 H 0.96700 * 113.99903 * 359.97438 * 20 18 17 37 36 H 1.09000 * 109.58309 * 113.84486 * 21 13 11 38 37 H 1.09002 * 109.58998 * 353.41538 * 21 13 11 39 38 H 1.08002 * 120.10496 * 359.97438 * 22 6 5 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 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 -0.0006 5 8 1.0442 -2.3912 -0.0005 6 6 1.5636 -3.6472 -0.0004 7 6 2.9398 -3.8286 -0.0010 8 6 3.4741 -5.1041 -0.0015 9 6 2.6425 -6.2049 -0.0019 10 6 1.2572 -6.0324 -0.0013 11 6 0.3628 -7.2099 -0.0023 12 8 -0.5352 -7.2903 -0.8175 13 7 0.5434 -8.1939 0.9008 14 6 1.6740 -8.1516 1.8381 15 6 1.1370 -8.2980 3.2654 16 6 0.2898 -9.5690 3.3595 17 6 -0.9009 -9.4624 2.4039 18 8 -3.1859 -10.6775 2.2888 19 8 -1.1918 -11.9935 2.8730 20 6 -0.3870 -9.3292 0.9669 21 6 0.7197 -4.7452 -0.0062 22 1 2.5995 -1.3631 0.8893 23 1 2.5993 -1.3624 -0.8906 24 1 3.5957 -2.9705 -0.0019 25 1 4.5457 -5.2389 -0.0024 26 1 3.0631 -7.1998 -0.0027 27 1 2.1948 -7.1992 1.7397 28 1 2.3622 -8.9685 1.6210 29 1 0.5230 -7.4324 3.5137 30 1 1.9717 -8.3648 3.9631 31 1 -0.0733 -9.6887 4.3802 32 1 0.8978 -10.4318 3.0870 33 1 -1.4961 -8.5861 2.6606 34 1 -3.6472 -11.5215 2.3878 35 1 -0.2364 -11.9451 3.0143 36 1 0.1311 -10.2435 0.6779 37 1 -1.2261 -9.1537 0.2936 38 1 -0.3512 -4.6054 -0.0104 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300009850831.mol2 39 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 22:38:30 Heat of formation + Delta-G solvation = -81.245611 kcal Electronic energy + Delta-G solvation = -25489.438164 eV Core-core repulsion = 21339.200613 eV Total energy + Delta-G solvation = -4150.237551 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 295.133 amu Computer time = 1.13 seconds Orbital eigenvalues (eV) -41.25085 -39.71706 -38.20748 -37.48727 -36.43046 -33.85059 -32.45384 -32.28578 -31.91429 -31.69093 -31.17193 -30.00809 -27.23817 -26.56609 -24.03372 -23.51810 -22.43288 -21.43043 -20.04731 -18.35608 -18.24994 -17.22025 -16.49897 -16.15095 -16.05249 -15.67690 -15.46961 -15.24015 -15.09231 -14.69956 -14.51037 -14.20884 -14.09563 -13.85238 -13.69342 -13.54549 -13.25663 -13.14422 -12.98311 -12.42843 -12.38479 -12.11733 -11.93390 -11.82358 -11.72956 -11.05013 -10.51663 -10.39838 -10.37272 -10.02075 -9.66441 -9.16255 -8.86636 -8.09990 -7.89939 -7.76153 -7.39067 -5.51973 -1.73568 0.76521 1.32401 2.03015 2.24213 3.26624 3.35427 3.57417 3.62294 3.70724 3.86563 3.92902 4.09699 4.31396 4.58130 4.70072 4.73710 4.75793 4.84645 4.92767 4.99293 5.04618 5.10565 5.12909 5.21547 5.29401 5.36741 5.53885 5.78984 5.80639 6.03891 6.19364 6.25983 6.35095 6.41807 6.46793 6.61139 7.26556 7.47644 7.58773 7.80688 10.24331 10.65836 Molecular weight = 295.13amu Principal moments of inertia in cm(-1) A = 0.023421 B = 0.003399 C = 0.003244 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1195.245957 B = 8235.111994 C = 8628.969969 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.669 6.669 2 C 0.501 3.499 3 O -0.685 6.685 4 C -0.009 4.009 5 O -0.276 6.276 6 C 0.144 3.856 7 C -0.193 4.193 8 C -0.078 4.078 9 C -0.151 4.151 10 C -0.096 4.096 11 C 0.575 3.425 12 O -0.505 6.505 13 N -0.601 5.601 14 C 0.076 3.924 15 C -0.123 4.123 16 C -0.171 4.171 17 C 0.310 3.690 18 O -0.615 6.615 19 O -0.714 6.714 20 C 0.070 3.930 21 C -0.108 4.108 22 H 0.062 0.938 23 H 0.063 0.937 24 H 0.135 0.865 25 H 0.130 0.870 26 H 0.128 0.872 27 H 0.123 0.877 28 H 0.088 0.912 29 H 0.087 0.913 30 H 0.116 0.884 31 H 0.110 0.890 32 H 0.107 0.893 33 H 0.149 0.851 34 H 0.345 0.655 35 H 0.300 0.700 36 H 0.106 0.894 37 H 0.129 0.871 38 H 0.139 0.861 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.734 -22.389 6.769 25.334 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 -0.582 6.582 2 C 0.334 3.666 3 O -0.602 6.602 4 C -0.086 4.086 5 O -0.187 6.187 6 C 0.096 3.904 7 C -0.212 4.212 8 C -0.097 4.097 9 C -0.169 4.169 10 C -0.099 4.099 11 C 0.364 3.636 12 O -0.378 6.378 13 N -0.340 5.340 14 C -0.045 4.045 15 C -0.162 4.162 16 C -0.208 4.208 17 C 0.278 3.722 18 O -0.447 6.447 19 O -0.535 6.535 20 C -0.052 4.052 21 C -0.127 4.127 22 H 0.080 0.920 23 H 0.081 0.919 24 H 0.153 0.847 25 H 0.148 0.852 26 H 0.146 0.854 27 H 0.141 0.859 28 H 0.107 0.893 29 H 0.106 0.894 30 H 0.134 0.866 31 H 0.128 0.872 32 H 0.125 0.875 33 H 0.166 0.834 34 H 0.181 0.819 35 H 0.131 0.869 36 H 0.124 0.876 37 H 0.147 0.853 38 H 0.157 0.843 Dipole moment (debyes) X Y Z Total from point charges 8.380 -21.416 6.103 23.793 hybrid contribution 0.515 -1.334 0.267 1.455 sum 8.895 -22.751 6.370 25.245 Atomic orbital electron populations 1.90685 1.17382 1.89814 1.60301 1.17891 0.86713 0.84787 0.77249 1.90726 1.74156 1.31723 1.63617 1.24630 0.94466 0.89276 1.00261 1.86425 1.35925 1.10583 1.85775 1.19291 0.91585 0.86930 0.92636 1.21635 0.94474 0.98971 1.06165 1.20835 0.99748 0.91402 0.97673 1.20977 0.91428 0.99231 1.05302 1.19219 0.93354 0.91681 1.05683 1.18593 0.83793 0.81315 0.79884 1.90872 1.32581 1.77497 1.36820 1.48212 1.26310 1.22707 1.36744 1.22530 0.88351 1.06384 0.87274 1.22327 0.99973 0.95580 0.98274 1.22879 0.94549 1.01165 1.02256 1.32321 0.83181 0.59524 0.97153 1.93400 1.27659 1.28169 1.95429 1.94083 1.20952 1.42988 1.95451 1.22112 0.96871 0.91654 0.94553 1.20343 1.00626 0.88565 1.03170 0.91964 0.91935 0.84671 0.85172 0.85413 0.85908 0.89343 0.89430 0.86572 0.87151 0.87465 0.83373 0.81890 0.86875 0.87570 0.85300 0.84288 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -0.67 -23.74 17.40 -26.62 -0.46 -24.20 16 2 C 0.50 16.07 8.13 36.00 0.29 16.36 16 3 O -0.69 -23.75 18.00 -20.23 -0.36 -24.11 16 4 C -0.01 -0.21 5.30 36.00 0.19 -0.02 16 5 O -0.28 -6.33 9.67 -39.32 -0.38 -6.71 16 6 C 0.14 2.48 6.68 -39.28 -0.26 2.21 16 7 C -0.19 -2.65 9.03 -39.35 -0.36 -3.01 16 8 C -0.08 -0.77 10.03 -39.66 -0.40 -1.17 16 9 C -0.15 -1.33 7.36 -39.17 -0.29 -1.62 16 10 C -0.10 -1.11 5.00 -104.98 -0.53 -1.64 16 11 C 0.57 6.33 7.24 -12.32 -0.09 6.24 16 12 O -0.50 -7.64 16.47 5.32 0.09 -7.55 16 13 N -0.60 -3.96 2.97 -173.87 -0.52 -4.47 16 14 C 0.08 0.22 5.38 -3.71 -0.02 0.20 16 15 C -0.12 -0.16 6.08 -26.61 -0.16 -0.33 16 16 C -0.17 -0.44 4.84 -26.69 -0.13 -0.56 16 17 C 0.31 1.94 5.69 -26.61 -0.15 1.79 16 18 O -0.61 -10.01 17.78 -57.73 -1.03 -11.03 16 19 O -0.71 -11.01 17.65 -57.73 -1.02 -12.03 16 20 C 0.07 0.47 6.42 -3.71 -0.02 0.44 16 21 C -0.11 -1.63 9.68 -39.02 -0.38 -2.01 16 22 H 0.06 1.31 7.66 -51.93 -0.40 0.91 16 23 H 0.06 1.34 7.66 -51.93 -0.40 0.95 16 24 H 0.14 1.81 6.28 -52.48 -0.33 1.48 16 25 H 0.13 0.88 8.06 -52.49 -0.42 0.46 16 26 H 0.13 0.71 7.07 -52.48 -0.37 0.34 16 27 H 0.12 0.44 4.55 -51.93 -0.24 0.21 16 28 H 0.09 0.08 8.14 -51.93 -0.42 -0.35 16 29 H 0.09 0.18 8.14 -51.93 -0.42 -0.25 16 30 H 0.12 -0.08 8.14 -51.93 -0.42 -0.50 16 31 H 0.11 0.27 8.14 -51.93 -0.42 -0.16 16 32 H 0.11 0.17 6.83 -51.92 -0.35 -0.19 16 33 H 0.15 0.78 8.14 -51.93 -0.42 0.36 16 34 H 0.35 5.10 9.20 45.56 0.42 5.52 16 35 H 0.30 3.19 7.00 45.56 0.32 3.51 16 36 H 0.11 0.58 8.14 -51.93 -0.42 0.15 16 37 H 0.13 1.19 7.03 -51.93 -0.36 0.82 16 38 H 0.14 2.22 8.06 -52.49 -0.42 1.80 16 LS Contribution 325.03 15.07 4.90 4.90 Total: -1.00 -47.08 325.03 -6.18 -53.25 By element: Atomic # 1 Polarization: 20.16 SS G_CDS: -5.10 Total: 15.06 kcal Atomic # 6 Polarization: 19.19 SS G_CDS: -2.30 Total: 16.90 kcal Atomic # 7 Polarization: -3.96 SS G_CDS: -0.52 Total: -4.47 kcal Atomic # 8 Polarization: -82.48 SS G_CDS: -3.17 Total: -85.64 kcal Total LS contribution 4.90 Total: 4.90 kcal Total: -47.08 -6.18 -53.25 kcal The number of atoms in the molecule is 38 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. REAL300009850831.mol2 39 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 -27.991 kcal (2) G-P(sol) polarization free energy of solvation -47.077 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -75.068 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.178 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.255 kcal (6) G-S(sol) free energy of system = (1) + (5) -81.246 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.14 seconds