Wall clock time and date at job start Fri Jan 17 2020 01:07:35 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 O 2 2 C 1.21918 * 1 3 3 O 1.21918 * 120.00224 * 2 1 4 4 C 1.50707 * 119.99800 * 180.02562 * 2 1 3 5 5 C 1.55433 * 121.48604 * 55.48194 * 4 2 1 6 6 C 1.54895 * 81.39825 * 196.73782 * 5 4 2 7 7 C 1.52995 * 119.69982 * 161.35075 * 6 5 4 8 8 N 1.46907 * 109.47409 * 184.99668 * 7 6 5 9 9 H 1.00908 * 109.46700 * 59.99774 * 8 7 6 10 10 H 1.00897 * 109.46902 * 300.00723 * 8 7 6 11 11 C 1.46895 * 109.47248 * 179.97438 * 8 7 6 12 12 C 1.50707 * 109.46876 * 179.97438 * 11 8 7 13 13 C 1.37955 * 120.06325 * 260.00571 * 12 11 8 14 14 C 1.38388 * 120.12246 * 180.02562 * 13 12 11 15 15 C 1.38351 * 120.24328 * 359.95622 * 14 13 12 16 16 C 1.37992 * 120.12399 * 0.02562 * 15 14 13 17 17 C 1.39375 * 119.87547 * 359.97438 * 16 15 14 18 Xx 1.57003 * 120.11887 * 179.72657 * 17 16 15 19 18 O 1.41999 * 119.99984 * 359.97438 * 18 17 16 20 19 O 1.42001 * 119.99554 * 180.02562 * 18 17 16 21 20 C 1.55661 * 81.51596 * 42.78858 * 6 5 4 22 21 O 1.46311 * 103.96649 * 294.72995 * 6 5 4 23 22 C 1.46730 * 101.64360 * 44.18084 * 22 6 5 24 23 C 1.51735 * 111.42434 * 116.62280 * 23 22 6 25 24 C 1.53349 * 109.30304 * 72.90454 * 24 23 22 26 25 O 1.42930 * 109.22788 * 55.53500 * 25 24 23 27 26 C 1.42936 * 114.32003 * 297.88677 * 26 25 24 28 27 C 1.51741 * 112.32624 * 243.21365 * 23 22 6 29 28 H 1.08997 * 114.54584 * 83.60545 * 5 4 2 30 29 H 1.08996 * 114.54356 * 309.86603 * 5 4 2 31 30 H 1.08998 * 109.47275 * 64.99848 * 7 6 5 32 31 H 1.08999 * 109.47481 * 305.00025 * 7 6 5 33 32 H 1.08998 * 109.47089 * 60.00393 * 11 8 7 34 33 H 1.08994 * 109.47421 * 300.00361 * 11 8 7 35 34 H 1.08005 * 119.93689 * 359.97438 * 13 12 11 36 35 H 1.07993 * 119.88051 * 179.97438 * 14 13 12 37 36 H 1.08003 * 119.93949 * 180.02562 * 15 14 13 38 37 H 1.08000 * 120.06703 * 179.97438 * 16 15 14 39 38 H 0.96705 * 113.99718 * 180.02562 * 19 18 17 40 39 H 0.96704 * 113.99362 * 179.97438 * 20 18 17 41 40 H 1.09003 * 114.61637 * 70.41024 * 21 6 5 42 41 H 1.09000 * 114.62341 * 204.40606 * 21 6 5 43 42 H 1.08997 * 109.50279 * 192.85570 * 24 23 22 44 43 H 1.08999 * 109.49816 * 312.96043 * 24 23 22 45 44 H 1.09003 * 109.51240 * 295.60901 * 25 24 23 46 45 H 1.09001 * 109.50853 * 175.46326 * 25 24 23 47 46 H 1.08999 * 109.51325 * 302.19001 * 27 26 25 48 47 H 1.09003 * 109.55433 * 182.05955 * 27 26 25 49 48 H 1.08998 * 109.50133 * 47.53531 * 28 23 22 50 49 H 1.09005 * 109.49565 * 167.60166 * 28 23 22 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 1.0558 0.0000 4 6 1.9727 -1.3052 -0.0006 5 6 1.7281 -2.3833 -1.0932 6 6 2.4510 -3.2708 -0.0497 7 6 2.3194 -4.7931 -0.1281 8 7 2.9892 -5.4028 1.0286 9 1 2.5595 -5.0713 1.8793 10 1 3.9657 -5.1489 1.0240 11 6 2.8622 -6.8643 0.9536 12 6 3.5499 -7.4897 2.1399 13 6 4.8160 -8.0206 2.0041 14 6 5.4484 -8.5956 3.0924 15 6 4.8160 -8.6408 4.3221 16 6 3.5497 -8.1125 4.4694 17 6 2.9081 -7.5321 3.3767 18 8 0.8106 -6.9862 4.7957 19 8 0.8133 -6.3449 2.4212 20 6 1.5236 -2.4836 0.9215 21 8 3.8033 -2.7153 0.0101 22 6 3.5300 -1.2742 0.0466 23 6 4.0089 -0.6520 1.3451 24 6 5.5405 -0.5762 1.3363 25 8 5.9697 0.1383 0.1752 26 6 5.6114 -0.4802 -1.0625 27 6 4.0831 -0.5516 -1.1677 28 1 2.2845 -2.2260 -2.0171 29 1 0.6799 -2.6356 -1.2537 30 1 2.7835 -5.1511 -1.0470 31 1 1.2644 -5.0673 -0.1232 32 1 3.3261 -7.2227 0.0347 33 1 1.8072 -7.1381 0.9588 34 1 5.3141 -7.9881 1.0463 35 1 6.4393 -9.0104 2.9816 36 1 5.3142 -9.0904 5.1683 37 1 3.0567 -8.1486 5.4297 38 1 -0.0735 -6.5944 4.7958 39 1 -0.0710 -6.0058 2.6165 40 1 0.4668 -2.7403 0.8481 41 1 1.8877 -2.4219 1.9470 42 1 3.5954 0.3518 1.4418 43 1 3.6798 -1.2641 2.1848 44 1 5.9548 -1.5842 1.3173 45 1 5.8843 -0.0572 2.2311 46 1 6.0262 -1.4875 -1.0997 47 1 6.0063 0.1070 -1.8916 48 1 3.8055 -1.0939 -2.0715 49 1 3.6732 0.4576 -1.2085 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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 REAL300018567821.mol2 50 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 01:07:35 Heat of formation + Delta-G solvation = 87.512809 kcal Electronic energy + Delta-G solvation = -35519.990226 eV Core-core repulsion = 30768.575852 eV Total energy + Delta-G solvation = -4751.414373 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 350.188 amu Computer time = 2.34 seconds Orbital eigenvalues (eV) -43.46406 -42.46156 -40.84001 -39.15347 -37.71321 -35.12651 -34.50905 -33.88815 -33.53153 -33.23207 -33.10905 -32.86280 -31.92671 -30.29959 -28.12858 -26.59563 -25.97909 -25.02205 -24.05408 -23.96115 -23.32995 -21.88699 -21.07334 -20.76098 -19.72335 -18.82662 -18.42067 -17.81005 -17.73924 -17.03792 -17.01740 -16.78892 -16.67726 -16.49925 -16.08902 -15.82444 -15.74766 -15.59598 -15.40602 -15.31768 -14.94932 -14.78580 -14.70482 -14.33397 -14.24024 -14.02651 -13.87576 -13.73800 -13.56955 -13.20296 -13.13624 -12.90891 -12.54337 -12.14056 -12.00745 -11.87836 -11.80649 -11.78349 -11.67187 -11.60201 -11.02402 -10.84210 -10.66894 -10.50281 -10.06938 -8.72075 -8.59707 -8.27776 -7.05653 -3.94116 -1.74426 -1.41860 -0.05848 0.98150 1.35686 1.70212 1.77687 2.12499 2.14013 2.30198 2.44150 2.58881 2.61725 2.68659 2.81290 2.96698 3.01139 3.20948 3.21704 3.32278 3.33230 3.35425 3.46029 3.49373 3.65061 3.75384 3.90861 3.93833 4.06084 4.18132 4.22351 4.34246 4.43072 4.51256 4.63570 4.68389 4.80727 4.84932 4.89130 4.95206 5.01573 5.10026 5.14097 5.17934 5.35009 5.41617 5.56403 5.72672 5.76492 5.99253 6.06396 6.55324 9.44928 9.80971 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.681 6.681 2 C 0.525 3.475 3 O -0.671 6.671 4 C -0.163 4.163 5 C -0.129 4.129 6 C 0.009 3.991 7 C 0.051 3.949 8 N -0.498 5.498 9 H 0.436 0.564 10 H 0.424 0.576 11 C 0.045 3.955 12 C -0.139 4.139 13 C -0.058 4.058 14 C -0.105 4.105 15 C -0.044 4.044 16 C -0.110 4.110 17 C 0.314 3.686 18 O -0.581 6.581 19 O -0.728 6.728 20 C -0.128 4.128 21 O -0.368 6.368 22 C 0.145 3.855 23 C -0.151 4.151 24 C 0.068 3.932 25 O -0.379 6.379 26 C 0.068 3.932 27 C -0.152 4.152 28 H 0.079 0.921 29 H 0.104 0.896 30 H 0.134 0.866 31 H 0.146 0.854 32 H 0.141 0.859 33 H 0.171 0.829 34 H 0.175 0.825 35 H 0.167 0.833 36 H 0.175 0.825 37 H 0.181 0.819 38 H 0.356 0.644 39 H 0.348 0.652 40 H 0.114 0.886 41 H 0.068 0.932 42 H 0.111 0.889 43 H 0.066 0.934 44 H 0.043 0.957 45 H 0.092 0.908 46 H 0.044 0.956 47 H 0.094 0.906 48 H 0.071 0.929 49 H 0.117 0.883 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.082 -31.243 4.906 34.225 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 -0.596 6.596 2 C 0.358 3.642 3 O -0.585 6.585 4 C -0.166 4.166 5 C -0.168 4.168 6 C -0.031 4.031 7 C -0.071 4.071 8 N 0.009 4.991 9 H 0.273 0.727 10 H 0.255 0.745 11 C -0.077 4.077 12 C -0.140 4.140 13 C -0.076 4.076 14 C -0.122 4.122 15 C -0.062 4.062 16 C -0.127 4.127 17 C 0.301 3.699 18 O -0.411 6.411 19 O -0.561 6.561 20 C -0.165 4.165 21 O -0.290 6.290 22 C 0.108 3.892 23 C -0.188 4.188 24 C -0.008 4.008 25 O -0.298 6.298 26 C -0.009 4.009 27 C -0.190 4.190 28 H 0.097 0.903 29 H 0.122 0.878 30 H 0.152 0.848 31 H 0.164 0.836 32 H 0.159 0.841 33 H 0.188 0.812 34 H 0.192 0.808 35 H 0.185 0.815 36 H 0.193 0.807 37 H 0.199 0.801 38 H 0.195 0.805 39 H 0.186 0.814 40 H 0.132 0.868 41 H 0.087 0.913 42 H 0.130 0.870 43 H 0.085 0.915 44 H 0.061 0.939 45 H 0.110 0.890 46 H 0.063 0.937 47 H 0.112 0.888 48 H 0.090 0.910 49 H 0.135 0.865 Dipole moment (debyes) X Y Z Total from point charges 14.325 -31.516 4.546 34.916 hybrid contribution -2.027 0.288 0.575 2.127 sum 12.298 -31.227 5.120 33.950 Atomic orbital electron populations 1.90705 1.17191 1.89632 1.62066 1.17146 0.85782 0.84231 0.77042 1.90686 1.73604 1.32802 1.61411 1.26061 0.94468 1.00179 0.95923 1.24310 1.01153 0.94671 0.96626 1.24455 0.86473 0.88590 1.03590 1.23259 1.03253 0.92282 0.88280 1.44191 1.19992 1.14515 1.20388 0.72727 0.74509 1.22592 1.09751 0.77062 0.98279 1.20138 0.94382 1.07228 0.92271 1.21563 0.89098 0.95180 1.01779 1.21898 1.02033 0.96641 0.91638 1.21707 0.89617 0.95091 0.99771 1.21951 0.93169 0.96215 1.01363 1.29039 0.53287 0.95132 0.92418 1.93411 1.36989 1.84190 1.26491 1.93041 1.36238 1.86006 1.40786 1.24355 0.99426 0.95846 0.96913 1.89780 1.21428 1.22358 1.95416 1.21987 0.93593 0.77445 0.96188 1.22185 0.96770 1.04394 0.95496 1.22548 0.93437 0.95911 0.88950 1.87947 1.77911 1.50215 1.13682 1.22572 0.94102 0.97308 0.86889 1.22235 0.96382 1.04208 0.96127 0.90274 0.87783 0.84789 0.83584 0.84128 0.81166 0.80766 0.81508 0.80740 0.80145 0.80543 0.81351 0.86803 0.91297 0.87025 0.91492 0.93923 0.88956 0.93749 0.88797 0.91000 0.86529 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 24. 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 -0.68 -15.08 17.97 -20.22 -0.36 -15.44 16 2 C 0.53 9.49 7.66 36.01 0.28 9.77 16 3 O -0.67 -14.36 14.71 -20.22 -0.30 -14.66 16 4 C -0.16 -1.34 1.13 -159.06 -0.18 -1.52 16 5 C -0.13 -0.37 7.16 -31.70 -0.23 -0.60 16 6 C 0.01 -0.03 2.14 -96.14 -0.21 -0.24 16 7 C 0.05 -0.58 5.68 -3.82 -0.02 -0.61 16 8 N -0.50 7.29 1.59 -115.06 -0.18 7.10 16 9 H 0.44 -5.56 7.06 -39.29 -0.28 -5.84 16 10 H 0.42 -7.02 8.45 -39.29 -0.33 -7.35 16 11 C 0.04 -0.69 4.64 -4.97 -0.02 -0.72 16 12 C -0.14 1.96 5.38 -104.29 -0.56 1.39 16 13 C -0.06 0.91 9.66 -39.63 -0.38 0.53 16 14 C -0.10 1.53 10.04 -39.48 -0.40 1.14 16 15 C -0.04 0.59 10.03 -39.63 -0.40 0.19 16 16 C -0.11 1.19 9.75 -39.25 -0.38 0.81 16 17 C 0.31 -3.19 9.76 -38.72 -0.38 -3.57 16 18 O -0.58 1.00 17.25 -57.73 -1.00 0.00 16 19 O -0.73 4.61 12.37 -57.73 -0.71 3.90 16 20 C -0.13 -0.25 7.41 -30.84 -0.23 -0.48 16 21 O -0.37 0.37 11.22 -35.23 -0.40 -0.03 16 22 C 0.14 0.74 0.22 -90.38 -0.02 0.72 16 23 C -0.15 -0.87 5.06 -27.19 -0.14 -1.00 16 24 C 0.07 0.25 6.85 37.34 0.26 0.51 16 25 O -0.38 -2.49 10.74 -35.23 -0.38 -2.87 16 26 C 0.07 0.30 6.86 37.34 0.26 0.55 16 27 C -0.15 -0.99 5.02 -27.19 -0.14 -1.13 16 28 H 0.08 0.23 6.46 -51.93 -0.34 -0.10 16 29 H 0.10 0.30 7.80 -51.93 -0.40 -0.10 16 30 H 0.13 -1.86 8.14 -51.93 -0.42 -2.29 16 31 H 0.15 -1.72 8.14 -51.93 -0.42 -2.14 16 32 H 0.14 -2.67 8.00 -51.93 -0.42 -3.09 16 33 H 0.17 -2.24 5.77 -51.93 -0.30 -2.54 16 34 H 0.18 -3.22 8.03 -52.48 -0.42 -3.65 16 35 H 0.17 -2.70 8.06 -52.49 -0.42 -3.12 16 36 H 0.18 -2.63 8.06 -52.48 -0.42 -3.05 16 37 H 0.18 -1.79 7.77 -52.49 -0.41 -2.20 16 38 H 0.36 -1.24 8.90 45.56 0.41 -0.84 16 39 H 0.35 -1.91 8.90 45.56 0.41 -1.51 16 40 H 0.11 0.26 7.80 -51.93 -0.41 -0.14 16 41 H 0.07 0.08 7.28 -51.93 -0.38 -0.30 16 42 H 0.11 1.20 6.81 -51.93 -0.35 0.85 16 43 H 0.07 0.22 7.21 -51.93 -0.37 -0.15 16 44 H 0.04 0.04 8.14 -51.93 -0.42 -0.38 16 45 H 0.09 0.24 8.14 -51.93 -0.42 -0.18 16 46 H 0.04 0.09 8.14 -51.93 -0.42 -0.33 16 47 H 0.09 0.32 8.14 -51.93 -0.42 -0.10 16 48 H 0.07 0.35 6.53 -51.93 -0.34 0.01 16 49 H 0.12 1.33 6.47 -51.93 -0.34 1.00 16 LS Contribution 384.53 15.07 5.79 5.79 Total: 0.00 -39.91 384.53 -8.08 -47.99 By element: Atomic # 1 Polarization: -29.89 SS G_CDS: -7.65 Total: -37.54 kcal Atomic # 6 Polarization: 8.64 SS G_CDS: -2.89 Total: 5.75 kcal Atomic # 7 Polarization: 7.29 SS G_CDS: -0.18 Total: 7.10 kcal Atomic # 8 Polarization: -25.96 SS G_CDS: -3.14 Total: -29.10 kcal Total LS contribution 5.79 Total: 5.79 kcal Total: -39.91 -8.08 -47.99 kcal The number of atoms in the molecule is 49 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. REAL300018567821.mol2 50 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 135.503 kcal (2) G-P(sol) polarization free energy of solvation -39.914 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 95.589 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.076 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.990 kcal (6) G-S(sol) free energy of system = (1) + (5) 87.513 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.34 seconds