Wall clock time and date at job start Mon Jan 13 2020 22:45:55 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 1.21926 * 1 3 3 O 1.21923 * 119.99379 * 2 1 4 4 C 1.50696 * 120.00124 * 180.02562 * 2 1 3 5 5 C 1.50702 * 110.35987 * 305.24945 * 4 2 1 6 6 O 1.21278 * 119.99803 * 120.24112 * 5 4 2 7 7 N 1.34780 * 119.99917 * 300.24771 * 5 4 2 8 8 C 1.47126 * 125.59070 * 4.50970 * 7 5 4 9 9 C 1.54586 * 107.35662 * 180.93993 * 8 7 5 10 10 C 1.53752 * 102.75080 * 20.84735 * 9 8 7 11 11 C 1.52304 * 116.26775 * 197.34181 * 10 9 8 12 12 C 1.54050 * 86.61243 * 216.60752 * 11 10 9 13 13 C 1.53004 * 113.63404 * 138.95838 * 12 11 10 14 Xx 1.57002 * 109.47002 * 87.16558 * 13 12 11 15 14 O 1.41997 * 120.00094 * 359.97438 * 14 13 12 16 15 O 1.42006 * 119.99675 * 179.97438 * 14 13 12 17 16 C 1.52315 * 116.25264 * 94.99686 * 10 9 8 18 17 C 1.47706 * 125.58691 * 184.21368 * 7 5 4 19 18 C 1.54581 * 110.40375 * 67.70438 * 4 2 1 20 19 C 1.55922 * 104.64589 * 118.79129 * 19 4 2 21 20 C 1.56193 * 104.45628 * 70.31989 * 20 19 4 22 21 C 1.54588 * 104.51828 * 289.64072 * 21 20 19 23 22 C 1.55924 * 110.40151 * 182.92639 * 4 2 1 24 23 C 1.56950 * 100.65074 * 326.22127 * 20 19 4 25 24 H 1.08997 * 109.87290 * 300.38815 * 8 7 5 26 25 H 1.09003 * 109.86347 * 61.50430 * 8 7 5 27 26 H 1.08999 * 110.75691 * 139.16362 * 9 8 7 28 27 H 1.09001 * 110.76062 * 262.35247 * 9 8 7 29 28 H 1.09004 * 113.68849 * 331.03853 * 11 10 9 30 29 H 1.09000 * 113.68695 * 102.17460 * 11 10 9 31 30 H 1.09001 * 113.56550 * 269.69650 * 12 11 10 32 31 H 1.08998 * 109.46825 * 207.16006 * 13 12 11 33 32 H 1.08994 * 109.47225 * 327.15899 * 13 12 11 34 33 H 0.96700 * 113.99614 * 180.02562 * 15 14 13 35 34 H 0.96694 * 113.99590 * 179.97438 * 16 14 13 36 35 H 1.08997 * 113.69299 * 257.82681 * 17 10 9 37 36 H 1.09001 * 113.68859 * 28.98167 * 17 10 9 38 37 H 1.09000 * 110.39594 * 276.22785 * 18 7 5 39 38 H 1.08993 * 110.39836 * 38.63179 * 18 7 5 40 39 H 1.09000 * 110.39981 * 237.58013 * 19 4 2 41 40 H 1.09001 * 110.40602 * 359.88111 * 19 4 2 42 41 H 1.08996 * 115.92598 * 199.96640 * 20 19 4 43 42 H 1.09002 * 110.44357 * 170.90059 * 21 20 19 44 43 H 1.09005 * 110.48852 * 48.39864 * 21 20 19 45 44 H 1.08993 * 110.39962 * 241.23461 * 22 21 20 46 45 H 1.08995 * 110.40088 * 118.93366 * 22 21 20 47 46 H 1.09006 * 115.92372 * 42.04588 * 23 4 2 48 47 H 1.08997 * 112.02667 * 296.82598 * 24 20 19 49 48 H 1.09000 * 112.02989 * 170.30510 * 24 20 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 6 1.5288 -2.1674 1.1528 6 8 1.0484 -3.2609 0.9426 7 7 1.6655 -1.7232 2.4180 8 6 2.1422 -0.3876 2.8098 9 6 2.1562 -0.3378 4.3548 10 6 2.1901 -1.8254 4.7419 11 6 1.8036 -2.1573 6.1772 12 6 2.8879 -3.2501 6.1199 13 6 3.7188 -3.3575 7.4002 14 8 1.7709 -4.9348 8.0546 15 8 3.5850 -4.5841 9.6780 16 6 3.5659 -2.4198 5.0134 17 6 1.3554 -2.4954 3.6383 18 6 1.7662 -2.0460 -1.3414 19 6 3.1966 -2.1649 -1.9506 20 6 3.9250 -3.2005 -1.0360 21 6 4.1317 -2.4568 0.3034 22 6 3.5085 -1.0460 0.0741 23 6 3.8398 -0.8258 -1.4442 24 1 3.1489 -0.2258 2.4247 25 1 1.4677 0.3753 2.4207 26 1 3.0469 0.1759 4.7166 27 1 1.2542 0.1424 4.7341 28 1 2.0235 -1.3588 6.8858 29 1 0.7916 -2.5493 6.2787 30 1 2.5164 -4.2150 5.7750 31 1 4.7066 -3.7509 7.1603 32 1 3.8206 -2.3704 7.8512 33 1 1.4062 -5.5115 8.7399 34 1 3.0712 -5.1895 10.2298 35 1 3.9537 -3.0204 4.1907 36 1 4.2891 -1.6962 5.3898 37 1 0.2923 -2.4297 3.8696 38 1 1.6547 -3.5363 3.5155 39 1 1.3439 -3.0357 -1.1675 40 1 1.1180 -1.4674 -1.9995 41 1 3.2437 -2.3460 -3.0243 42 1 4.8861 -3.4800 -1.4677 43 1 3.3028 -4.0833 -0.8883 44 1 5.1944 -2.3707 0.5300 45 1 3.6128 -2.9750 1.1097 46 1 3.8272 -0.2662 0.7660 47 1 3.3336 0.0500 -1.8501 48 1 4.9137 -0.7930 -1.6277 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300009850854.mol2 49 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 22:45:55 Heat of formation + Delta-G solvation = -94.807319 kcal Electronic energy + Delta-G solvation = -32269.710969 eV Core-core repulsion = 27943.643195 eV Total energy + Delta-G solvation = -4326.067774 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 323.196 amu Computer time = 2.26 seconds Orbital eigenvalues (eV) -42.62510 -41.54456 -39.32796 -38.92688 -37.17242 -34.90961 -32.81637 -32.47791 -32.16500 -31.62664 -30.64666 -30.14447 -28.81770 -27.42791 -27.01531 -24.77080 -23.95405 -21.80879 -21.58506 -21.09348 -20.44099 -19.76376 -19.06151 -17.79249 -17.49903 -17.17258 -16.96470 -16.59784 -16.24977 -15.59169 -15.51596 -15.35516 -15.32111 -15.02540 -14.77428 -14.73679 -14.61438 -14.27672 -14.06439 -13.62223 -13.54129 -13.43531 -13.23310 -13.12767 -12.72902 -12.46915 -12.29903 -12.11326 -12.01778 -11.91220 -11.85335 -11.75472 -11.49442 -11.40791 -11.34926 -11.19285 -10.91769 -10.81080 -10.74623 -10.32329 -10.25057 -9.89105 -9.73839 -9.44485 -6.29956 -1.83868 1.54230 1.97077 2.78409 2.90004 3.05749 3.11086 3.31996 3.36750 3.50951 3.53871 3.58845 3.64257 3.73670 3.89589 3.99227 4.09348 4.14661 4.19583 4.22941 4.29200 4.41856 4.43750 4.48980 4.50707 4.52490 4.60114 4.62120 4.67807 4.73345 4.86000 4.89954 4.92897 4.94786 4.95091 5.02370 5.05331 5.08344 5.13314 5.17969 5.22264 5.23819 5.24313 5.38955 5.42265 5.53578 6.37968 6.63116 6.81263 7.08988 7.96815 8.33577 Molecular weight = 323.20amu Principal moments of inertia in cm(-1) A = 0.019024 B = 0.003847 C = 0.003634 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1471.459147 B = 7275.797109 C = 7703.591246 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.747 6.747 2 C 0.505 3.495 3 O -0.702 6.702 4 C -0.145 4.145 5 C 0.564 3.436 6 O -0.588 6.588 7 N -0.615 5.615 8 C 0.094 3.906 9 C -0.099 4.099 10 C -0.089 4.089 11 C -0.110 4.110 12 C -0.169 4.169 13 C 0.407 3.593 14 O -0.753 6.753 15 O -0.797 6.797 16 C -0.062 4.062 17 C 0.120 3.880 18 C -0.101 4.101 19 C -0.096 4.096 20 C -0.109 4.109 21 C -0.116 4.116 22 C -0.064 4.064 23 C -0.113 4.113 24 H 0.083 0.917 25 H 0.020 0.980 26 H 0.135 0.865 27 H 0.077 0.923 28 H 0.137 0.863 29 H 0.061 0.939 30 H 0.117 0.883 31 H 0.187 0.813 32 H 0.192 0.808 33 H 0.323 0.677 34 H 0.323 0.677 35 H 0.098 0.902 36 H 0.159 0.841 37 H 0.047 0.953 38 H 0.074 0.926 39 H 0.066 0.934 40 H 0.025 0.975 41 H 0.121 0.879 42 H 0.100 0.900 43 H 0.049 0.951 44 H 0.103 0.897 45 H 0.044 0.956 46 H 0.100 0.900 47 H 0.037 0.963 48 H 0.106 0.894 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 16.930 -3.367 9.662 19.782 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 -0.666 6.666 2 C 0.343 3.657 3 O -0.618 6.618 4 C -0.151 4.151 5 C 0.355 3.645 6 O -0.469 6.469 7 N -0.348 5.348 8 C -0.029 4.029 9 C -0.136 4.136 10 C -0.090 4.090 11 C -0.147 4.147 12 C -0.187 4.187 13 C 0.369 3.631 14 O -0.585 6.585 15 O -0.629 6.629 16 C -0.099 4.099 17 C -0.002 4.002 18 C -0.139 4.139 19 C -0.114 4.114 20 C -0.146 4.146 21 C -0.153 4.153 22 C -0.083 4.083 23 C -0.150 4.150 24 H 0.102 0.898 25 H 0.039 0.961 26 H 0.153 0.847 27 H 0.096 0.904 28 H 0.155 0.845 29 H 0.080 0.920 30 H 0.135 0.865 31 H 0.204 0.796 32 H 0.209 0.791 33 H 0.156 0.844 34 H 0.156 0.844 35 H 0.116 0.884 36 H 0.177 0.823 37 H 0.065 0.935 38 H 0.093 0.907 39 H 0.085 0.915 40 H 0.044 0.956 41 H 0.139 0.861 42 H 0.118 0.882 43 H 0.068 0.932 44 H 0.121 0.879 45 H 0.063 0.937 46 H 0.118 0.882 47 H 0.056 0.944 48 H 0.125 0.875 Dipole moment (debyes) X Y Z Total from point charges 17.178 -2.627 8.459 19.327 hybrid contribution -2.569 -1.195 0.556 2.887 sum 14.609 -3.822 9.015 17.587 Atomic orbital electron populations 1.90634 1.20829 1.91238 1.63926 1.18305 0.85329 0.87171 0.74868 1.90563 1.73835 1.35134 1.62293 1.22949 1.00144 0.97719 0.94258 1.19890 0.75764 0.85440 0.83408 1.90517 1.47329 1.24241 1.84837 1.48418 1.65554 1.16152 1.04658 1.22358 0.99574 0.82692 0.98227 1.22514 1.05665 0.95283 0.90138 1.21809 0.97505 0.95286 0.94417 1.23041 0.99559 0.97749 0.94355 1.24049 1.00221 1.01711 0.92739 1.32974 0.85923 0.76524 0.67669 1.93429 1.55816 1.70200 1.39017 1.93359 1.51835 1.68843 1.48816 1.23102 0.95750 0.97491 0.93520 1.21963 0.98752 0.96019 0.83425 1.22463 0.98871 0.98998 0.93547 1.23720 0.92013 0.96197 0.99488 1.22586 1.00805 0.96499 0.94703 1.22701 1.01672 0.93553 0.97391 1.23348 0.89045 0.97450 0.98445 1.23475 1.01171 0.96115 0.94226 0.89841 0.96091 0.84659 0.90433 0.84453 0.92047 0.86519 0.79567 0.79111 0.84353 0.84403 0.88373 0.82321 0.93497 0.90745 0.91518 0.95609 0.86117 0.88203 0.93223 0.87897 0.93711 0.88182 0.94372 0.87549 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -0.75 -55.15 17.80 19.04 0.34 -54.81 16 2 C 0.51 32.01 4.19 71.23 0.30 32.31 16 3 O -0.70 -45.88 16.03 19.05 0.31 -45.58 16 4 C -0.15 -7.18 0.28 -52.12 -0.01 -7.19 16 5 C 0.56 27.00 4.26 87.66 0.37 27.37 16 6 O -0.59 -30.75 15.59 -3.02 -0.05 -30.80 16 7 N -0.62 -23.71 3.33 -812.60 -2.71 -26.42 16 8 C 0.09 3.17 5.65 86.80 0.49 3.66 16 9 C -0.10 -1.79 6.34 31.39 0.20 -1.60 16 10 C -0.09 -1.36 0.92 -52.17 -0.05 -1.41 16 11 C -0.11 -1.21 7.00 30.72 0.22 -1.00 16 12 C -0.17 -1.30 3.22 -10.11 -0.03 -1.33 16 13 C 0.41 1.38 9.53 71.98 0.69 2.06 16 14 O -0.75 -24.40 16.53 -127.47 -2.11 -26.51 16 15 O -0.80 -25.90 17.78 -127.47 -2.27 -28.16 16 16 C -0.06 -0.28 6.96 30.73 0.21 -0.07 16 17 C 0.12 3.53 6.17 86.40 0.53 4.07 16 18 C -0.10 -4.75 5.43 32.14 0.17 -4.58 16 19 C -0.10 -3.27 5.20 -7.29 -0.04 -3.30 16 20 C -0.11 -3.07 6.23 32.24 0.20 -2.87 16 21 C -0.12 -3.33 5.99 32.15 0.19 -3.14 16 22 C -0.06 -2.43 3.01 -7.38 -0.02 -2.45 16 23 C -0.11 -3.98 6.27 33.37 0.21 -3.77 16 24 H 0.08 2.60 5.76 -2.39 -0.01 2.58 16 25 H 0.02 0.96 6.58 -2.39 -0.02 0.95 16 26 H 0.14 1.15 7.99 -2.39 -0.02 1.13 16 27 H 0.08 1.54 8.14 -2.39 -0.02 1.52 16 28 H 0.14 0.51 7.90 -2.39 -0.02 0.49 16 29 H 0.06 1.12 8.12 -2.39 -0.02 1.10 16 30 H 0.12 1.77 7.73 -2.39 -0.02 1.75 16 31 H 0.19 -1.09 8.14 -2.39 -0.02 -1.11 16 32 H 0.19 -1.25 7.85 -2.39 -0.02 -1.27 16 33 H 0.32 10.07 8.90 -74.06 -0.66 9.41 16 34 H 0.32 10.00 8.90 -74.06 -0.66 9.34 16 35 H 0.10 0.66 8.13 -2.39 -0.02 0.65 16 36 H 0.16 -0.91 8.01 -2.39 -0.02 -0.93 16 37 H 0.05 1.57 8.14 -2.39 -0.02 1.55 16 38 H 0.07 2.18 8.04 -2.39 -0.02 2.16 16 39 H 0.07 3.25 6.19 -2.39 -0.01 3.24 16 40 H 0.02 1.34 7.72 -2.39 -0.02 1.32 16 41 H 0.12 3.42 8.14 -2.39 -0.02 3.40 16 42 H 0.10 2.04 8.14 -2.39 -0.02 2.02 16 43 H 0.05 1.56 7.84 -2.38 -0.02 1.54 16 44 H 0.10 2.10 8.14 -2.39 -0.02 2.08 16 45 H 0.04 1.42 6.23 -2.39 -0.01 1.41 16 46 H 0.10 3.77 5.99 -2.38 -0.01 3.76 16 47 H 0.04 1.65 7.54 -2.39 -0.02 1.63 16 48 H 0.11 2.81 8.14 -2.39 -0.02 2.79 16 Total: -1.00 -118.40 366.15 -4.59 -122.99 By element: Atomic # 1 Polarization: 54.25 SS G_CDS: -1.74 Total: 52.51 kcal Atomic # 6 Polarization: 33.13 SS G_CDS: 3.63 Total: 36.76 kcal Atomic # 7 Polarization: -23.71 SS G_CDS: -2.71 Total: -26.42 kcal Atomic # 8 Polarization: -182.07 SS G_CDS: -3.78 Total: -185.85 kcal Total: -118.40 -4.59 -122.99 kcal The number of atoms in the molecule is 48 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. REAL300009850854.mol2 49 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 28.182 kcal (2) G-P(sol) polarization free energy of solvation -118.398 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -90.216 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.591 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -122.989 kcal (6) G-S(sol) free energy of system = (1) + (5) -94.807 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.26 seconds