Wall clock time and date at job start Mon Jan 13 2020 22:47:24 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 1.21917 * 120.00455 * 2 1 4 4 C 1.50699 * 119.99429 * 180.02562 * 2 1 3 5 5 O 1.42905 * 109.47636 * 359.97438 * 4 2 1 6 6 C 1.35909 * 117.00236 * 179.97438 * 5 4 2 7 7 C 1.38806 * 119.98625 * 0.02562 * 6 5 4 8 8 C 1.38282 * 120.23994 * 180.02562 * 7 6 5 9 9 C 1.37965 * 120.20899 * 359.97438 * 8 7 6 10 10 C 1.39605 * 119.96097 * 359.97438 * 9 8 7 11 11 C 1.47867 * 120.11576 * 180.02562 * 10 9 8 12 12 O 1.21551 * 119.99983 * 335.54401 * 11 10 9 13 13 N 1.34776 * 119.99940 * 155.54769 * 11 10 9 14 14 C 1.47529 * 125.65750 * 354.25072 * 13 11 10 15 15 C 1.55138 * 104.99248 * 203.89177 * 14 13 11 16 16 C 1.53948 * 101.42813 * 324.25531 * 15 14 13 17 17 C 1.52499 * 115.79068 * 264.91665 * 16 15 14 18 18 C 1.54015 * 86.67792 * 266.65359 * 17 16 15 19 19 C 1.53003 * 113.57457 * 220.84396 * 18 17 16 20 Xx 1.57005 * 109.47066 * 183.59578 * 19 18 17 21 20 O 1.41997 * 120.00062 * 150.00094 * 20 19 18 22 21 O 1.41998 * 119.99643 * 329.99654 * 20 19 18 23 22 C 1.52748 * 115.80587 * 163.40044 * 16 15 14 24 23 C 1.47341 * 125.65420 * 174.20887 * 13 11 10 25 24 C 1.38500 * 119.98133 * 180.29931 * 6 5 4 26 25 H 1.08999 * 109.47270 * 239.99450 * 4 2 1 27 26 H 1.09010 * 109.47405 * 120.00009 * 4 2 1 28 27 H 1.08001 * 119.87931 * 359.97438 * 7 6 5 29 28 H 1.07998 * 119.90148 * 179.97438 * 8 7 6 30 29 H 1.07991 * 120.02328 * 180.02562 * 9 8 7 31 30 H 1.08994 * 110.33722 * 322.76695 * 14 13 11 32 31 H 1.08996 * 110.33486 * 85.01502 * 14 13 11 33 32 H 1.09006 * 111.02936 * 206.22096 * 15 14 13 34 33 H 1.08993 * 111.03353 * 82.29706 * 15 14 13 35 34 H 1.09003 * 113.68648 * 152.20818 * 17 16 15 36 35 H 1.09004 * 113.76557 * 21.11011 * 17 16 15 37 36 H 1.09005 * 113.57699 * 90.14472 * 18 17 16 38 37 H 1.09005 * 109.46734 * 303.59256 * 19 18 17 39 38 H 1.08992 * 109.47152 * 63.59074 * 19 18 17 40 39 H 0.96702 * 114.00013 * 179.97438 * 21 20 19 41 40 H 0.96711 * 113.99744 * 180.02562 * 22 20 19 42 41 H 1.08994 * 113.74966 * 338.91798 * 23 16 15 43 42 H 1.09001 * 113.67750 * 207.73494 * 23 16 15 44 43 H 1.08998 * 109.97805 * 58.71895 * 24 13 11 45 44 H 1.09002 * 110.00820 * 297.45106 * 24 13 11 46 45 H 1.07997 * 120.10686 * 359.97438 * 25 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9726 -1.3052 -0.0006 5 8 1.0440 -2.3913 -0.0005 6 6 1.5634 -3.6473 -0.0015 7 6 2.9395 -3.8289 -0.0020 8 6 3.4736 -5.1044 -0.0036 9 6 2.6420 -6.2052 -0.0041 10 6 1.2567 -6.0325 -0.0025 11 6 0.3622 -7.2099 -0.0024 12 8 0.7571 -8.2732 -0.4395 13 7 -0.8910 -7.1041 0.4821 14 6 -1.4581 -5.9161 1.1481 15 6 -2.6126 -6.4625 2.0286 16 6 -3.1585 -7.5989 1.1451 17 6 -4.3440 -7.2375 0.2566 18 6 -5.2414 -7.7509 1.3982 19 6 -6.4428 -8.5648 0.9133 20 8 -8.7377 -9.1263 1.9759 21 8 -6.7458 -9.1509 3.4184 22 6 -4.0515 -8.6184 1.8496 23 6 -1.9221 -8.1555 0.4338 24 6 0.7193 -4.7453 -0.0077 25 1 2.5993 -1.3633 0.8893 26 1 2.5993 -1.3626 -0.8907 27 1 3.5954 -2.9709 -0.0021 28 1 4.5451 -5.2393 -0.0045 29 1 3.0624 -7.2000 -0.0049 30 1 -0.7036 -5.4339 1.7695 31 1 -1.8450 -5.2156 0.4081 32 1 -3.3718 -5.6984 2.1965 33 1 -2.2338 -6.8497 2.9744 34 1 -4.4079 -7.8350 -0.6529 35 1 -4.4427 -6.1682 0.0693 36 1 -5.5160 -6.9793 2.1175 37 1 -7.0284 -7.9671 0.2147 38 1 -6.0922 -9.4677 0.4138 39 1 -9.2037 -9.3697 2.7875 40 1 -7.3756 -9.3923 4.1115 41 1 -3.9162 -8.6475 2.9307 42 1 -4.0323 -9.6074 1.3917 43 1 -1.5674 -9.0489 0.9478 44 1 -2.1639 -8.3934 -0.6021 45 1 -0.3516 -4.6054 -0.0113 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 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 REAL300009850859.mol2 46 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 22:47:24 Heat of formation + Delta-G solvation = -100.619009 kcal Electronic energy + Delta-G solvation = -30628.613423 eV Core-core repulsion = 26038.234400 eV Total energy + Delta-G solvation = -4590.379023 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 335.164 amu Computer time = 1.24 seconds Orbital eigenvalues (eV) -42.17002 -41.28747 -40.35720 -39.47020 -37.91426 -37.29124 -35.06817 -33.06005 -32.73958 -32.15511 -31.79096 -31.25879 -30.40723 -28.93672 -27.77405 -27.01813 -25.29447 -23.69310 -23.41626 -21.97567 -21.00353 -20.44945 -19.79765 -18.73600 -17.96242 -17.49619 -17.23488 -17.17716 -17.05912 -16.64881 -16.54502 -15.78520 -15.61752 -15.56565 -15.47198 -15.35357 -15.26331 -14.86983 -14.71154 -14.48707 -14.45570 -14.01582 -13.89838 -13.64643 -13.48323 -13.17870 -13.02643 -12.90005 -12.80362 -12.26352 -12.09259 -12.03640 -11.64105 -11.61583 -11.37159 -11.14574 -10.94746 -10.77751 -10.57162 -10.44888 -10.14856 -9.88166 -9.83305 -9.78802 -9.28689 -6.29730 -1.87428 -0.26541 0.34286 1.63465 1.78713 2.19341 2.70788 2.77670 2.79591 3.05405 3.11213 3.26905 3.35759 3.47598 3.61057 3.62500 3.74146 3.89373 3.92069 4.01036 4.10893 4.15249 4.18188 4.25482 4.33106 4.37554 4.37644 4.40483 4.57148 4.61299 4.69854 4.70091 4.79612 4.81230 4.90976 4.92175 5.03411 5.10224 5.14997 5.22200 5.23863 5.30414 5.35144 5.59819 6.25655 6.37561 6.60735 6.81990 6.93132 7.75334 8.11496 Molecular weight = 335.16amu Principal moments of inertia in cm(-1) A = 0.012485 B = 0.002682 C = 0.002282 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2242.239251 B =10436.769605 C =12267.383265 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.712 6.712 2 C 0.478 3.522 3 O -0.725 6.725 4 C 0.019 3.981 5 O -0.311 6.311 6 C 0.097 3.903 7 C -0.192 4.192 8 C -0.075 4.075 9 C -0.109 4.109 10 C -0.105 4.105 11 C 0.579 3.421 12 O -0.568 6.568 13 N -0.611 5.611 14 C 0.087 3.913 15 C -0.109 4.109 16 C -0.090 4.090 17 C -0.071 4.071 18 C -0.167 4.167 19 C 0.403 3.597 20 O -0.813 6.813 21 O -0.736 6.736 22 C -0.109 4.109 23 C 0.121 3.879 24 C -0.133 4.133 25 H 0.087 0.913 26 H 0.085 0.915 27 H 0.140 0.860 28 H 0.166 0.834 29 H 0.144 0.856 30 H 0.074 0.926 31 H 0.087 0.913 32 H 0.108 0.892 33 H 0.080 0.920 34 H 0.137 0.863 35 H 0.114 0.886 36 H 0.131 0.869 37 H 0.179 0.821 38 H 0.184 0.816 39 H 0.320 0.680 40 H 0.326 0.674 41 H 0.068 0.932 42 H 0.115 0.885 43 H 0.071 0.929 44 H 0.087 0.913 45 H 0.151 0.849 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.092 -23.764 -1.056 24.326 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 -0.628 6.628 2 C 0.316 3.684 3 O -0.644 6.644 4 C -0.058 4.058 5 O -0.225 6.225 6 C 0.052 3.948 7 C -0.211 4.211 8 C -0.093 4.093 9 C -0.128 4.128 10 C -0.108 4.108 11 C 0.369 3.631 12 O -0.449 6.449 13 N -0.343 5.343 14 C -0.035 4.035 15 C -0.147 4.147 16 C -0.090 4.090 17 C -0.108 4.108 18 C -0.185 4.185 19 C 0.365 3.635 20 O -0.645 6.645 21 O -0.569 6.569 22 C -0.147 4.147 23 C -0.001 4.001 24 C -0.152 4.152 25 H 0.105 0.895 26 H 0.103 0.897 27 H 0.158 0.842 28 H 0.183 0.817 29 H 0.162 0.838 30 H 0.092 0.908 31 H 0.105 0.895 32 H 0.127 0.873 33 H 0.099 0.901 34 H 0.155 0.845 35 H 0.133 0.867 36 H 0.149 0.851 37 H 0.196 0.804 38 H 0.202 0.798 39 H 0.153 0.847 40 H 0.160 0.840 41 H 0.087 0.913 42 H 0.134 0.866 43 H 0.089 0.911 44 H 0.105 0.895 45 H 0.168 0.832 Dipole moment (debyes) X Y Z Total from point charges -4.338 -23.512 -2.554 24.045 hybrid contribution -0.505 -0.067 1.735 1.808 sum -4.843 -23.579 -0.819 24.086 Atomic orbital electron populations 1.90612 1.19556 1.91142 1.61500 1.18805 0.86517 0.87316 0.75791 1.90664 1.74460 1.35043 1.64219 1.23644 0.93070 0.86418 1.02677 1.86245 1.36092 1.12064 1.88061 1.19515 0.93279 0.85095 0.96942 1.21790 0.93577 1.00236 1.05533 1.21218 1.01606 0.90026 0.96424 1.21301 0.91371 1.00303 0.99862 1.19634 0.94709 0.91507 1.04972 1.17908 0.80739 0.87222 0.77243 1.90748 1.75119 1.29872 1.49189 1.48456 1.11015 1.17259 1.57595 1.22897 0.96740 0.87790 0.96092 1.22601 0.97023 0.97674 0.97422 1.21946 0.92818 0.97186 0.97095 1.23214 0.87267 1.05102 0.95172 1.24046 0.90816 1.00835 1.02782 1.32973 0.76157 1.02817 0.51552 1.93371 1.45716 1.95033 1.30342 1.93391 1.32386 1.95120 1.35958 1.23048 0.91656 0.98007 1.01956 1.21932 0.86016 0.90354 1.01754 1.21035 1.01071 0.89062 1.04057 0.89529 0.89660 0.84233 0.81680 0.83817 0.90774 0.89538 0.87340 0.90116 0.84503 0.86728 0.85092 0.80383 0.79840 0.84680 0.84029 0.91264 0.86647 0.91093 0.89452 0.83156 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.71 -50.52 17.40 25.16 0.44 -50.08 16 2 C 0.48 30.81 8.13 71.24 0.58 31.39 16 3 O -0.72 -50.86 18.00 19.06 0.34 -50.52 16 4 C 0.02 0.91 5.30 71.24 0.38 1.28 16 5 O -0.31 -14.01 9.67 -73.54 -0.71 -14.72 16 6 C 0.10 3.37 6.68 22.47 0.15 3.52 16 7 C -0.19 -5.54 9.03 22.42 0.20 -5.34 16 8 C -0.08 -1.71 10.03 22.22 0.22 -1.49 16 9 C -0.11 -2.66 9.59 22.54 0.22 -2.45 16 10 C -0.11 -2.80 5.67 -20.10 -0.11 -2.91 16 11 C 0.58 14.76 7.64 86.79 0.66 15.42 16 12 O -0.57 -17.46 16.94 -3.88 -0.07 -17.53 16 13 N -0.61 -11.15 3.34 -815.99 -2.72 -13.88 16 14 C 0.09 1.33 5.01 86.92 0.44 1.76 16 15 C -0.11 -1.01 6.26 31.65 0.20 -0.82 16 16 C -0.09 -0.45 0.94 -52.09 -0.05 -0.50 16 17 C -0.07 0.16 6.87 30.77 0.21 0.37 16 18 C -0.17 -0.20 3.36 -10.12 -0.03 -0.23 16 19 C 0.40 0.24 9.36 71.98 0.67 0.91 16 20 O -0.81 -25.49 17.78 -127.47 -2.27 -27.76 16 21 O -0.74 -20.04 16.90 -127.47 -2.15 -22.19 16 22 C -0.11 -0.49 6.78 30.86 0.21 -0.28 16 23 C 0.12 1.33 6.38 86.26 0.55 1.88 16 24 C -0.13 -3.90 8.02 22.63 0.18 -3.72 16 25 H 0.09 3.62 7.66 -2.39 -0.02 3.61 16 26 H 0.09 3.59 7.66 -2.38 -0.02 3.57 16 27 H 0.14 3.80 6.28 -2.91 -0.02 3.78 16 28 H 0.17 2.56 8.06 -2.91 -0.02 2.54 16 29 H 0.14 3.13 7.84 -2.92 -0.02 3.11 16 30 H 0.07 1.41 6.86 -2.39 -0.02 1.39 16 31 H 0.09 1.27 6.81 -2.39 -0.02 1.25 16 32 H 0.11 0.72 8.06 -2.38 -0.02 0.70 16 33 H 0.08 0.89 8.14 -2.39 -0.02 0.87 16 34 H 0.14 -1.15 7.97 -2.39 -0.02 -1.17 16 35 H 0.11 -0.28 8.12 -2.38 -0.02 -0.30 16 36 H 0.13 0.66 8.14 -2.38 -0.02 0.64 16 37 H 0.18 -1.20 8.14 -2.38 -0.02 -1.22 16 38 H 0.18 -1.54 7.88 -2.39 -0.02 -1.56 16 39 H 0.32 9.53 8.90 -74.06 -0.66 8.87 16 40 H 0.33 8.66 8.90 -74.05 -0.66 8.00 16 41 H 0.07 0.73 8.12 -2.39 -0.02 0.71 16 42 H 0.12 0.11 7.92 -2.39 -0.02 0.09 16 43 H 0.07 0.91 8.09 -2.39 -0.02 0.89 16 44 H 0.09 0.75 7.86 -2.39 -0.02 0.74 16 45 H 0.15 4.01 4.61 -2.91 -0.01 3.99 16 Total: -1.00 -113.20 377.08 -4.14 -117.35 By element: Atomic # 1 Polarization: 42.20 SS G_CDS: -1.68 Total: 40.52 kcal Atomic # 6 Polarization: 34.13 SS G_CDS: 4.67 Total: 38.81 kcal Atomic # 7 Polarization: -11.15 SS G_CDS: -2.72 Total: -13.88 kcal Atomic # 8 Polarization: -178.38 SS G_CDS: -4.42 Total: -182.80 kcal Total: -113.20 -4.14 -117.35 kcal The number of atoms in the molecule is 45 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. REAL300009850859.mol2 46 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 16.729 kcal (2) G-P(sol) polarization free energy of solvation -113.205 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -96.476 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.143 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -117.348 kcal (6) G-S(sol) free energy of system = (1) + (5) -100.619 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.24 seconds