Wall clock time and date at job start Fri Jan 17 2020 00:13:15 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 1.21922 * 1 3 3 O 1.21914 * 120.00260 * 2 1 4 4 C 1.50706 * 119.99502 * 179.97438 * 2 1 3 5 5 C 1.53877 * 113.59472 * 139.99943 * 4 2 1 6 6 C 1.53275 * 86.91983 * 139.68543 * 5 4 2 7 7 C 1.53253 * 87.62344 * 334.86819 * 6 5 4 8 8 C 1.52667 * 113.84198 * 89.97384 * 6 5 4 9 9 C 1.52765 * 109.75649 * 70.97784 * 8 6 5 10 10 N 1.46890 * 109.22465 * 187.72099 * 9 8 6 11 11 H 1.00900 * 109.47480 * 55.00145 * 10 9 8 12 12 H 1.00903 * 109.47862 * 294.99894 * 10 9 8 13 13 C 1.46906 * 109.47112 * 174.99970 * 10 9 8 14 14 C 1.50697 * 109.47418 * 180.02562 * 13 10 9 15 15 C 1.37951 * 120.06162 * 259.99892 * 14 13 10 16 16 C 1.38392 * 120.12089 * 180.02562 * 15 14 13 17 17 C 1.38343 * 120.24534 * 359.97438 * 16 15 14 18 18 C 1.37999 * 120.12369 * 359.97438 * 17 16 15 19 19 C 1.39364 * 119.87237 * 0.30653 * 18 17 16 20 Xx 1.57007 * 120.11986 * 179.71825 * 19 18 17 21 20 O 1.42000 * 119.99633 * 359.97438 * 20 19 18 22 21 O 1.41998 * 119.99872 * 179.97438 * 20 19 18 23 22 C 1.52545 * 110.71576 * 67.40406 * 9 8 6 24 23 C 1.53084 * 110.19220 * 288.20016 * 23 9 8 25 24 S 1.81421 * 113.45078 * 220.23958 * 6 5 4 26 25 O 1.42101 * 108.70269 * 34.50430 * 25 6 5 27 26 O 1.42098 * 108.70022 * 165.98703 * 25 6 5 28 27 H 1.08995 * 112.83757 * 8.85701 * 4 2 1 29 28 H 1.09005 * 113.63642 * 25.17958 * 5 4 2 30 29 H 1.08991 * 113.64059 * 254.19091 * 5 4 2 31 30 H 1.08996 * 113.63566 * 139.63586 * 7 6 5 32 31 H 1.08996 * 113.64060 * 270.62194 * 7 6 5 33 32 H 1.09000 * 109.42109 * 310.88820 * 8 6 5 34 33 H 1.09004 * 109.37064 * 191.03445 * 8 6 5 35 34 H 1.08994 * 109.22534 * 307.12898 * 9 8 6 36 35 H 1.09002 * 109.46804 * 59.99722 * 13 10 9 37 36 H 1.09003 * 109.46725 * 300.00342 * 13 10 9 38 37 H 1.08005 * 119.94179 * 0.02562 * 15 14 13 39 38 H 1.07998 * 119.87706 * 180.02562 * 16 15 14 40 39 H 1.07999 * 119.93927 * 180.02562 * 17 16 15 41 40 H 1.08002 * 120.06049 * 180.02562 * 18 17 16 42 41 H 0.96705 * 113.99766 * 180.02562 * 21 20 19 43 42 H 0.96703 * 113.99809 * 179.97438 * 22 20 19 44 43 H 1.09000 * 109.34952 * 48.41974 * 23 9 8 45 44 H 1.08992 * 109.34830 * 167.97988 * 23 9 8 46 45 H 1.08997 * 109.58810 * 305.48330 * 24 23 9 47 46 H 1.08997 * 109.58583 * 185.04866 * 24 23 9 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 1.9726 -1.3052 0.0006 5 6 3.2161 -1.2990 -0.9058 6 6 3.9255 -2.0858 0.2018 7 6 2.9348 -1.4626 1.1911 8 6 3.7919 -3.6005 0.0655 9 6 4.6250 -4.0879 -1.1186 10 7 4.3451 -5.5105 -1.3539 11 1 3.3523 -5.6422 -1.4765 12 1 4.6608 -6.0510 -0.5625 13 6 5.0510 -5.9550 -2.5632 14 6 4.7633 -7.4143 -2.8051 15 6 5.6847 -8.3712 -2.4330 16 6 5.4221 -9.7117 -2.6550 17 6 4.2352 -10.0999 -3.2503 18 6 3.3059 -9.1513 -3.6256 19 6 3.5677 -7.7996 -3.4097 20 8 1.2982 -7.1107 -4.4517 21 8 2.7866 -5.3385 -3.6188 22 6 6.1142 -3.9081 -0.8410 23 6 6.4854 -2.4238 -0.8903 24 16 5.6419 -1.5640 0.4722 25 8 5.7323 -0.1630 0.2522 26 8 6.0949 -2.1082 1.7042 27 1 1.3245 -2.1679 -0.1537 28 1 3.6317 -0.3049 -1.0708 29 1 3.0868 -1.8639 -1.8290 30 1 2.5797 -2.1587 1.9509 31 1 3.2723 -0.5140 1.6087 32 1 2.7454 -3.8588 -0.0967 33 1 4.1459 -4.0784 0.9790 34 1 4.3546 -3.5171 -2.0068 35 1 6.1235 -5.8127 -2.4308 36 1 4.7098 -5.3712 -3.4182 37 1 6.6128 -8.0737 -1.9675 38 1 6.1460 -10.4575 -2.3617 39 1 4.0351 -11.1475 -3.4208 40 1 2.3794 -9.4556 -4.0898 41 1 0.7162 -6.3735 -4.6817 42 1 2.0822 -4.7470 -3.9172 43 1 6.3481 -4.3062 0.1464 44 1 6.6894 -4.4494 -1.5919 45 1 6.1678 -1.9991 -1.8426 46 1 7.5642 -2.3131 -0.7800 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300018448839.mol2 47 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 00:13:15 Heat of formation + Delta-G solvation = 82.799466 kcal Electronic energy + Delta-G solvation = -33480.832713 eV Core-core repulsion = 28818.366200 eV Total energy + Delta-G solvation = -4662.466513 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 356.144 amu Computer time = 10.16 seconds Orbital eigenvalues (eV) -43.57689 -41.62291 -40.49177 -38.26877 -37.73486 -37.16000 -36.32626 -34.38509 -33.68538 -33.49566 -33.06010 -32.95673 -31.79130 -28.73224 -27.84717 -26.99344 -25.95471 -24.93764 -24.04728 -23.62470 -21.76499 -20.95387 -19.87934 -19.59498 -19.07638 -18.73853 -18.19712 -18.15119 -17.72689 -17.47676 -17.09337 -16.88305 -16.52406 -16.37077 -15.97275 -15.83336 -15.66836 -15.50138 -15.41988 -15.31626 -14.75207 -14.70849 -14.64799 -14.30037 -14.25744 -14.11545 -13.83672 -13.71517 -13.43097 -13.30352 -13.21807 -13.05637 -12.76063 -12.66750 -12.33268 -11.96681 -11.95204 -11.72880 -11.64258 -11.53894 -11.26372 -10.90821 -10.53029 -8.87245 -8.78830 -8.05030 -7.08543 -3.82025 -1.71491 -1.36518 -1.30338 -0.28126 0.99919 1.30058 1.35831 1.52162 1.67073 1.79895 2.01087 2.19462 2.32794 2.41525 2.46097 2.57905 2.63610 2.69079 2.72898 2.77781 2.84584 2.89127 2.94252 3.09710 3.28750 3.33471 3.34667 3.43778 3.48053 3.62920 3.70215 3.70670 3.74680 3.78821 3.94673 3.94780 4.00733 4.10249 4.42666 4.67911 4.87158 5.01397 5.11079 5.20805 5.41584 5.66558 5.88586 6.23626 9.27476 9.62659 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.659 6.659 2 C 0.493 3.507 3 O -0.653 6.653 4 C -0.151 4.151 5 C -0.092 4.092 6 C -0.559 4.559 7 C -0.078 4.078 8 C -0.104 4.104 9 C 0.013 3.987 10 N -0.492 5.492 11 H 0.441 0.559 12 H 0.418 0.582 13 C 0.039 3.961 14 C -0.143 4.143 15 C -0.062 4.062 16 C -0.109 4.109 17 C -0.046 4.046 18 C -0.112 4.112 19 C 0.304 3.696 20 O -0.596 6.596 21 O -0.755 6.755 22 C -0.131 4.131 23 C -0.615 4.615 24 S 2.417 3.583 25 O -0.903 6.903 26 O -0.929 6.929 27 H 0.093 0.907 28 H 0.121 0.879 29 H 0.078 0.922 30 H 0.087 0.913 31 H 0.106 0.894 32 H 0.113 0.887 33 H 0.107 0.893 34 H 0.155 0.845 35 H 0.141 0.859 36 H 0.175 0.825 37 H 0.171 0.829 38 H 0.164 0.836 39 H 0.172 0.828 40 H 0.179 0.821 41 H 0.353 0.647 42 H 0.343 0.657 43 H 0.108 0.892 44 H 0.106 0.894 45 H 0.145 0.855 46 H 0.150 0.850 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 17.758 -33.194 -6.785 38.252 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 -0.575 6.575 2 C 0.326 3.674 3 O -0.568 6.568 4 C -0.172 4.172 5 C -0.131 4.131 6 C -0.650 4.650 7 C -0.117 4.117 8 C -0.142 4.142 9 C -0.090 4.090 10 N 0.014 4.986 11 H 0.279 0.721 12 H 0.248 0.752 13 C -0.082 4.082 14 C -0.144 4.144 15 C -0.081 4.081 16 C -0.126 4.126 17 C -0.064 4.064 18 C -0.129 4.129 19 C 0.290 3.710 20 O -0.423 6.423 21 O -0.587 6.587 22 C -0.169 4.169 23 C -0.742 4.742 24 S 2.597 3.403 25 O -0.900 6.900 26 O -0.926 6.926 27 H 0.111 0.889 28 H 0.139 0.861 29 H 0.096 0.904 30 H 0.106 0.894 31 H 0.124 0.876 32 H 0.131 0.869 33 H 0.125 0.875 34 H 0.173 0.827 35 H 0.158 0.842 36 H 0.192 0.808 37 H 0.189 0.811 38 H 0.182 0.818 39 H 0.189 0.811 40 H 0.196 0.804 41 H 0.191 0.809 42 H 0.181 0.819 43 H 0.126 0.874 44 H 0.124 0.876 45 H 0.164 0.836 46 H 0.168 0.832 Dipole moment (debyes) X Y Z Total from point charges 19.035 -33.091 -5.972 38.640 hybrid contribution -1.809 0.242 -1.203 2.186 sum 17.226 -32.849 -7.176 37.779 Atomic orbital electron populations 1.90721 1.17500 1.87070 1.62213 1.18265 0.86325 0.86006 0.76769 1.90740 1.72839 1.31388 1.61827 1.23932 0.95387 1.03725 0.94201 1.22779 0.96379 1.00402 0.93495 1.30991 1.21680 1.00879 1.11448 1.22520 0.92990 1.00897 0.95298 1.21552 1.02860 0.93627 0.96197 1.23598 0.99446 0.79400 1.06538 1.44364 1.21836 1.15776 1.16632 0.72098 0.75167 1.22710 1.01087 0.93694 0.90666 1.20023 0.91784 0.96433 1.06132 1.21501 0.97585 0.91297 0.97683 1.21837 0.97697 0.96610 0.96499 1.21684 0.90616 0.99774 0.94280 1.21916 1.03306 0.87258 1.00467 1.29181 0.74366 0.72307 0.95175 1.93402 1.37534 1.25499 1.85909 1.93015 1.42157 1.35616 1.87893 1.21764 0.91353 0.97171 1.06633 1.30351 1.15961 1.05063 1.22846 1.08603 0.77976 0.76734 0.76973 1.93716 1.84493 1.26275 1.85546 1.93595 1.79276 1.80807 1.38949 0.88905 0.86133 0.90385 0.89435 0.87574 0.86886 0.87507 0.82706 0.84175 0.80766 0.81145 0.81814 0.81081 0.80427 0.80943 0.81883 0.87354 0.87612 0.83634 0.83200 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 121. 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 -0.66 -15.27 18.00 -20.23 -0.36 -15.63 16 2 C 0.49 9.21 7.38 36.01 0.27 9.47 16 3 O -0.65 -14.55 17.18 -20.22 -0.35 -14.89 16 4 C -0.15 -1.19 3.86 -90.86 -0.35 -1.55 16 5 C -0.09 -0.22 6.52 -26.13 -0.17 -0.39 16 6 C -0.56 1.08 0.92 -90.52 -0.08 1.00 16 7 C -0.08 -0.33 6.79 -26.14 -0.18 -0.51 16 8 C -0.10 0.98 4.41 -27.02 -0.12 0.86 16 9 C 0.01 -0.18 2.02 -68.07 -0.14 -0.32 16 10 N -0.49 8.68 1.41 -108.37 -0.15 8.53 16 11 H 0.44 -7.19 6.96 -39.29 -0.27 -7.46 16 12 H 0.42 -9.05 8.59 -39.29 -0.34 -9.39 16 13 C 0.04 -0.65 4.37 -4.97 -0.02 -0.67 16 14 C -0.14 2.11 5.38 -104.29 -0.56 1.55 16 15 C -0.06 1.03 9.66 -39.63 -0.38 0.64 16 16 C -0.11 1.64 10.04 -39.49 -0.40 1.24 16 17 C -0.05 0.61 10.03 -39.63 -0.40 0.22 16 18 C -0.11 1.21 9.75 -39.25 -0.38 0.83 16 19 C 0.30 -3.15 9.76 -38.73 -0.38 -3.52 16 20 O -0.60 0.53 17.25 -57.73 -1.00 -0.46 16 21 O -0.75 4.60 12.39 -57.73 -0.71 3.88 16 22 C -0.13 1.79 5.00 -26.92 -0.13 1.65 16 23 C -0.62 5.21 6.37 37.20 0.24 5.45 16 24 S 2.42 -2.94 4.72 -107.50 -0.51 -3.45 16 25 O -0.90 -4.84 17.25 -57.80 -1.00 -5.84 16 26 O -0.93 -0.93 18.04 -57.80 -1.04 -1.97 16 27 H 0.09 0.52 7.65 -51.93 -0.40 0.12 16 28 H 0.12 0.75 6.86 -51.93 -0.36 0.39 16 29 H 0.08 -0.15 7.10 -51.93 -0.37 -0.52 16 30 H 0.09 0.13 8.09 -51.93 -0.42 -0.29 16 31 H 0.11 0.81 7.96 -51.93 -0.41 0.40 16 32 H 0.11 -1.09 7.29 -51.93 -0.38 -1.46 16 33 H 0.11 -1.25 8.10 -51.93 -0.42 -1.68 16 34 H 0.16 -2.04 6.85 -51.93 -0.36 -2.40 16 35 H 0.14 -2.79 5.86 -51.93 -0.30 -3.10 16 36 H 0.18 -2.34 5.72 -51.93 -0.30 -2.64 16 37 H 0.17 -3.34 8.04 -52.48 -0.42 -3.76 16 38 H 0.16 -2.70 8.06 -52.49 -0.42 -3.13 16 39 H 0.17 -2.56 8.06 -52.49 -0.42 -2.99 16 40 H 0.18 -1.69 7.77 -52.49 -0.41 -2.10 16 41 H 0.35 -0.82 8.90 45.56 0.41 -0.41 16 42 H 0.34 -1.55 8.90 45.56 0.41 -1.15 16 43 H 0.11 -1.59 8.02 -51.93 -0.42 -2.01 16 44 H 0.11 -1.81 5.82 -51.93 -0.30 -2.11 16 45 H 0.15 -1.39 8.12 -51.93 -0.42 -1.81 16 46 H 0.15 -1.39 8.14 -51.93 -0.42 -1.81 16 LS Contribution 375.37 15.07 5.66 5.66 Total: 0.00 -48.13 375.37 -9.41 -57.53 By element: Atomic # 1 Polarization: -42.55 SS G_CDS: -6.75 Total: -49.30 kcal Atomic # 6 Polarization: 19.13 SS G_CDS: -3.19 Total: 15.94 kcal Atomic # 7 Polarization: 8.68 SS G_CDS: -0.15 Total: 8.53 kcal Atomic # 8 Polarization: -30.45 SS G_CDS: -4.46 Total: -34.91 kcal Atomic # 16 Polarization: -2.94 SS G_CDS: -0.51 Total: -3.45 kcal Total LS contribution 5.66 Total: 5.66 kcal Total: -48.13 -9.41 -57.53 kcal The number of atoms in the molecule is 46 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. REAL300018448839.mol2 47 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 140.332 kcal (2) G-P(sol) polarization free energy of solvation -48.126 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 92.207 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.407 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -57.533 kcal (6) G-S(sol) free energy of system = (1) + (5) 82.799 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.16 seconds