Wall clock time and date at job start Mon Jan 13 2020 17:56:05 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 1.21290 * 1 3 3 C 1.50697 * 120.00456 * 2 1 4 4 C 1.53006 * 109.46954 * 0.02562 * 3 2 1 5 5 C 1.50705 * 109.47164 * 179.97438 * 4 3 2 6 6 C 1.38062 * 120.14109 * 265.00371 * 5 4 3 7 7 C 1.38394 * 120.05186 * 179.97438 * 6 5 4 8 8 C 1.38363 * 120.38508 * 359.97438 * 7 6 5 9 9 C 1.37978 * 120.07165 * 359.97438 * 8 7 6 10 10 C 1.39082 * 120.14013 * 84.72828 * 5 4 3 11 Xx 1.57025 * 132.97595 * 0.58837 * 10 5 4 12 11 O 1.42005 * 126.47651 * 359.40490 * 11 10 5 13 12 O 1.42113 * 107.04375 * 179.60119 * 11 10 5 14 13 C 1.42659 * 108.78206 * 359.80971 * 13 11 10 15 14 N 1.34778 * 119.99488 * 180.02562 * 2 1 3 16 15 C 1.39833 * 120.00362 * 354.72398 * 15 2 1 17 16 C 1.38963 * 119.95698 * 326.42713 * 16 15 2 18 17 C 1.37883 * 120.04985 * 179.72639 * 17 16 15 19 18 C 1.39353 * 119.95238 * 0.53944 * 18 17 16 20 19 C 1.48440 * 120.04813 * 179.74907 * 19 18 17 21 20 N 1.32857 * 126.66441 * 179.66900 * 20 19 18 22 21 N 1.28927 * 107.55194 * 179.83795 * 21 20 19 23 22 N 1.28737 * 109.11393 * 0.43076 * 22 21 20 24 23 N 1.28930 * 109.10441 * 359.72935 * 23 22 21 25 24 C 1.39347 * 119.90430 * 359.73351 * 19 18 17 26 25 C 1.37877 * 119.95771 * 359.97438 * 25 19 18 27 26 H 1.09002 * 109.47285 * 240.00568 * 3 2 1 28 27 H 1.08998 * 109.47377 * 119.99788 * 3 2 1 29 28 H 1.09001 * 109.47603 * 300.00389 * 4 3 2 30 29 H 1.09002 * 109.46778 * 60.00114 * 4 3 2 31 30 H 1.07999 * 119.97726 * 359.97438 * 6 5 4 32 31 H 1.08005 * 119.80915 * 180.02562 * 7 6 5 33 32 H 1.07996 * 119.96923 * 180.02562 * 8 7 6 34 33 H 0.96705 * 113.99740 * 180.20104 * 12 11 10 35 34 H 1.08999 * 109.50133 * 240.01521 * 14 13 11 36 35 H 1.08999 * 109.46624 * 119.96873 * 14 13 11 37 36 H 0.97003 * 119.99445 * 174.72168 * 15 2 1 38 37 H 1.08007 * 119.97536 * 359.97215 * 17 16 15 39 38 H 1.08002 * 120.02268 * 180.29154 * 18 17 16 40 39 H 1.08003 * 120.01870 * 179.97438 * 25 19 18 41 40 H 1.08005 * 119.97804 * 179.97438 * 26 25 19 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 1.2129 0.0000 0.0000 3 6 1.9665 1.3050 0.0000 4 6 0.9723 2.4680 0.0006 5 6 1.7259 3.7731 0.0013 6 6 1.9825 4.4249 1.1910 7 6 2.6752 5.6230 1.1895 8 6 3.1152 6.1755 -0.0003 9 6 2.8653 5.5326 -1.1953 10 6 2.1707 4.3233 -1.1962 11 8 1.4188 2.6870 -3.1687 12 8 2.7021 4.8527 -3.4833 13 6 3.2045 5.8727 -2.6217 14 7 1.8867 -1.1673 -0.0005 15 6 1.1919 -2.3757 0.1103 16 6 0.0333 -2.4425 0.8746 17 6 -0.6564 -3.6317 0.9806 18 6 -0.1846 -4.7700 0.3297 19 6 -0.9224 -6.0527 0.4470 20 7 -0.5968 -7.2098 -0.1191 21 7 -1.4855 -8.0765 0.2289 22 7 -2.3589 -7.5054 0.9828 23 7 -2.0397 -6.2654 1.1337 24 6 0.9806 -4.7023 -0.4316 25 6 1.6639 -3.5097 -0.5399 26 1 2.5931 1.3628 -0.8900 27 1 2.5931 1.3628 0.8900 28 1 0.3452 2.4106 -0.8891 29 1 0.3460 2.4101 0.8909 30 1 1.6425 3.9994 2.1236 31 1 2.8741 6.1293 2.1225 32 1 3.6554 7.1106 0.0064 33 1 1.4543 2.5813 -4.1293 34 1 2.7517 6.8282 -2.8863 35 1 4.2868 5.9403 -2.7314 36 1 2.8536 -1.1690 -0.0778 37 1 -0.3294 -1.5612 1.3828 38 1 -1.5594 -3.6819 1.5709 39 1 1.3481 -5.5835 -0.9365 40 1 2.5672 -3.4569 -1.1295 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300019666882.mol2 41 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 17:56:05 Heat of formation + Delta-G solvation = 145.574940 kcal Electronic energy + Delta-G solvation = -28528.317209 eV Core-core repulsion = 24157.363805 eV Total energy + Delta-G solvation = -4370.953403 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 337.131 amu Computer time = 2.86 seconds Orbital eigenvalues (eV) -43.41317 -41.68968 -41.05267 -39.54523 -36.55852 -36.03218 -35.06122 -33.10439 -33.03914 -32.82880 -31.95208 -31.90597 -31.24264 -29.50053 -26.73308 -26.33729 -24.35970 -24.13630 -22.81299 -22.58822 -22.07172 -21.65268 -21.18059 -18.85093 -18.25919 -17.56814 -17.35512 -17.12201 -16.60759 -16.49904 -16.07739 -15.89384 -15.65168 -15.56124 -15.45025 -15.22454 -14.72092 -14.63839 -14.39827 -14.37707 -14.16340 -14.12448 -13.78651 -13.51247 -13.31166 -13.07215 -12.77279 -12.49064 -12.23245 -12.18375 -11.67143 -11.48280 -11.41060 -11.06027 -10.84624 -10.84341 -10.82939 -10.55440 -10.35310 -10.01579 -9.95133 -9.92086 -8.80810 -6.86530 -2.87840 -0.55598 -0.32641 0.00678 0.41558 1.46511 1.90081 2.01102 2.09805 2.17381 2.75906 2.98050 3.00627 3.29301 3.44533 3.46433 3.62033 3.81133 3.85619 3.94628 4.00354 4.03968 4.20964 4.34409 4.41698 4.42777 4.46356 4.48313 4.55569 4.60209 4.69692 4.84924 4.88763 4.97049 5.01321 5.01543 5.04345 5.12401 5.23834 5.31370 5.37929 5.48623 5.53418 5.76944 5.78864 5.97937 6.13475 6.30051 6.38308 7.08913 8.86189 Molecular weight = 337.13amu Principal moments of inertia in cm(-1) A = 0.025986 B = 0.001992 C = 0.001921 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1077.234741 B =14054.896490 C =14575.027854 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.561 6.561 2 C 0.511 3.489 3 C -0.122 4.122 4 C -0.071 4.071 5 C -0.079 4.079 6 C -0.060 4.060 7 C -0.063 4.063 8 C -0.071 4.071 9 C -0.078 4.078 10 C 0.263 3.737 11 O -0.672 6.672 12 O -0.546 6.546 13 C 0.075 3.925 14 N -0.656 5.656 15 C 0.145 3.855 16 C -0.119 4.119 17 C -0.089 4.089 18 C -0.018 4.018 19 C 0.093 3.907 20 N -0.390 5.390 21 N -0.212 5.212 22 N -0.213 5.213 23 N -0.394 5.394 24 C -0.084 4.084 25 C -0.128 4.128 26 H 0.098 0.902 27 H 0.153 0.847 28 H 0.055 0.945 29 H 0.117 0.883 30 H 0.209 0.791 31 H 0.211 0.789 32 H 0.208 0.792 33 H 0.340 0.660 34 H 0.081 0.919 35 H 0.084 0.916 36 H 0.431 0.569 37 H 0.140 0.860 38 H 0.117 0.883 39 H 0.128 0.872 40 H 0.168 0.832 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 20.779 40.506 8.036 46.228 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 -0.438 6.438 2 C 0.300 3.700 3 C -0.161 4.161 4 C -0.109 4.109 5 C -0.080 4.080 6 C -0.076 4.076 7 C -0.080 4.080 8 C -0.088 4.088 9 C -0.079 4.079 10 C 0.254 3.746 11 O -0.503 6.503 12 O -0.493 6.493 13 C -0.006 4.006 14 N -0.303 5.303 15 C 0.049 3.951 16 C -0.140 4.140 17 C -0.110 4.110 18 C -0.022 4.022 19 C -0.187 4.187 20 N -0.254 5.254 21 N -0.203 5.203 22 N -0.204 5.204 23 N -0.258 5.258 24 C -0.105 4.105 25 C -0.148 4.148 26 H 0.116 0.884 27 H 0.170 0.830 28 H 0.074 0.926 29 H 0.135 0.865 30 H 0.226 0.774 31 H 0.228 0.772 32 H 0.225 0.775 33 H 0.175 0.825 34 H 0.098 0.902 35 H 0.101 0.899 36 H 0.271 0.729 37 H 0.158 0.842 38 H 0.135 0.865 39 H 0.146 0.854 40 H 0.185 0.815 Dipole moment (debyes) X Y Z Total from point charges 19.260 39.479 8.712 44.783 hybrid contribution -0.084 -0.735 -2.311 2.426 sum 19.177 38.744 6.401 43.702 Atomic orbital electron populations 1.90764 1.16047 1.87883 1.49134 1.21397 0.88055 0.86301 0.74211 1.21676 0.98739 0.88349 1.07376 1.20408 0.96888 0.88056 1.05515 1.20849 1.00346 1.00039 0.86719 1.21954 0.97536 0.94762 0.93391 1.22252 0.91840 0.93430 1.00446 1.21693 0.99294 1.01457 0.86369 1.22948 0.97164 0.88954 0.98845 1.30259 1.06984 0.87622 0.49712 1.93418 1.82599 1.50022 1.24289 1.95051 1.79608 1.40456 1.34158 1.20913 0.99829 0.94464 0.85436 1.43381 1.11623 1.02949 1.72306 1.17734 0.94340 0.86478 0.96535 1.20956 0.96090 0.97095 0.99811 1.20983 0.99710 0.91437 0.98832 1.17757 0.95413 0.88365 1.00622 1.24561 0.96340 0.95860 1.01923 1.74768 1.25081 0.99723 1.25825 1.77839 1.01674 1.26205 1.14604 1.77851 1.23908 1.00743 1.17897 1.74791 1.15029 1.11125 1.24880 1.21028 0.93303 0.98829 0.97329 1.21000 1.02544 0.90543 1.00736 0.88407 0.82975 0.92588 0.86461 0.77418 0.77236 0.77530 0.82519 0.90162 0.89881 0.72936 0.84235 0.86509 0.85403 0.81483 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 36. 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 -0.56 -17.97 13.68 -3.06 -0.04 -18.02 16 2 C 0.51 11.28 7.56 87.66 0.66 11.94 16 3 C -0.12 -1.49 5.68 29.85 0.17 -1.32 16 4 C -0.07 -0.99 4.62 29.85 0.14 -0.85 16 5 C -0.08 -0.62 5.16 -19.70 -0.10 -0.72 16 6 C -0.06 0.22 9.68 22.27 0.22 0.43 16 7 C -0.06 0.50 10.04 22.34 0.22 0.73 16 8 C -0.07 0.26 10.04 22.24 0.22 0.49 16 9 C -0.08 -0.67 6.31 -19.69 -0.12 -0.79 16 10 C 0.26 4.10 9.97 22.77 0.23 4.33 16 11 O -0.67 -24.91 17.75 -128.58 -2.28 -27.19 16 12 O -0.55 -17.69 15.05 -128.58 -1.94 -19.62 16 13 C 0.07 1.24 7.74 71.18 0.55 1.79 16 14 N -0.66 -13.20 5.33 -303.43 -1.62 -14.82 16 15 C 0.14 4.25 6.28 38.21 0.24 4.49 16 16 C -0.12 -4.20 8.64 22.36 0.19 -4.01 16 17 C -0.09 -3.82 9.69 22.45 0.22 -3.60 16 18 C -0.02 -0.85 5.88 -20.02 -0.12 -0.97 16 19 C 0.09 5.56 7.93 137.42 1.09 6.65 16 20 N -0.39 -24.67 12.15 -52.25 -0.63 -25.31 16 21 N -0.21 -14.07 13.45 37.02 0.50 -13.57 16 22 N -0.21 -14.19 13.46 37.02 0.50 -13.69 16 23 N -0.39 -25.27 12.15 -52.25 -0.63 -25.91 16 24 C -0.08 -3.35 9.69 22.45 0.22 -3.13 16 25 C -0.13 -3.82 9.95 22.36 0.22 -3.60 16 26 H 0.10 1.41 8.14 -2.39 -0.02 1.39 16 27 H 0.15 0.29 8.14 -2.39 -0.02 0.27 16 28 H 0.06 1.39 7.30 -2.39 -0.02 1.37 16 29 H 0.12 1.16 8.01 -2.39 -0.02 1.14 16 30 H 0.21 -2.17 8.06 -2.91 -0.02 -2.19 16 31 H 0.21 -3.49 8.06 -2.91 -0.02 -3.51 16 32 H 0.21 -2.30 8.06 -2.91 -0.02 -2.33 16 33 H 0.34 11.80 9.30 -74.05 -0.69 11.11 16 34 H 0.08 1.07 8.14 -2.39 -0.02 1.05 16 35 H 0.08 1.05 8.14 -2.39 -0.02 1.03 16 36 H 0.43 4.82 8.82 -92.71 -0.82 4.00 16 37 H 0.14 4.63 6.42 -2.91 -0.02 4.61 16 38 H 0.12 5.26 7.88 -2.91 -0.02 5.24 16 39 H 0.13 5.17 7.88 -2.91 -0.02 5.14 16 40 H 0.17 3.48 8.06 -2.91 -0.02 3.46 16 Total: -1.00 -110.79 358.27 -3.68 -114.47 By element: Atomic # 1 Polarization: 33.57 SS G_CDS: -1.78 Total: 31.80 kcal Atomic # 6 Polarization: 7.62 SS G_CDS: 4.25 Total: 11.87 kcal Atomic # 7 Polarization: -91.41 SS G_CDS: -1.89 Total: -93.30 kcal Atomic # 8 Polarization: -60.57 SS G_CDS: -4.26 Total: -64.83 kcal Total: -110.79 -3.68 -114.47 kcal The number of atoms in the molecule is 40 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. REAL300019666882.mol2 41 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 260.046 kcal (2) G-P(sol) polarization free energy of solvation -110.789 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 149.257 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.682 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -114.471 kcal (6) G-S(sol) free energy of system = (1) + (5) 145.575 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.86 seconds