Wall clock time and date at job start Wed Jan 15 2020 13:42:37 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 1.21277 * 1 3 3 C 1.50700 * 119.99953 * 2 1 4 4 C 1.52996 * 109.47179 * 0.02562 * 3 2 1 5 5 O 1.42664 * 109.49963 * 66.45472 * 4 3 2 6 Xx 1.42105 * 108.78623 * 119.98500 * 5 4 3 7 6 O 1.42006 * 126.48029 * 180.02562 * 6 5 4 8 7 C 1.57027 * 107.04249 * 359.97438 * 6 5 4 9 8 C 1.39089 * 132.97527 * 180.02562 * 8 6 5 10 9 C 1.38062 * 119.71518 * 179.97438 * 9 8 6 11 10 C 1.38398 * 120.05274 * 359.97438 * 10 9 8 12 11 C 1.38366 * 120.38398 * 359.97438 * 11 10 9 13 12 C 1.37978 * 120.07119 * 0.04556 * 12 11 10 14 13 N 1.34779 * 120.00092 * 180.02562 * 2 1 3 15 14 C 1.47576 * 134.48979 * 0.02562 * 14 2 1 16 15 C 1.53945 * 86.11932 * 155.35386 * 15 14 2 17 16 N 1.46498 * 113.74397 * 137.94634 * 16 15 14 18 17 C 1.34777 * 119.99828 * 156.64789 * 17 16 15 19 18 O 1.21593 * 119.99949 * 0.28071 * 18 17 16 20 19 C 1.47511 * 119.99935 * 180.27949 * 18 17 16 21 20 N 1.31166 * 122.58213 * 359.70668 * 20 18 17 22 21 S 1.56191 * 108.93806 * 179.88966 * 21 20 18 23 22 N 1.69338 * 97.40054 * 0.33237 * 22 21 20 24 23 C 1.30923 * 106.29785 * 359.80418 * 23 22 21 25 24 O 1.35786 * 123.73800 * 179.97438 * 24 23 22 26 25 C 1.47810 * 134.45952 * 179.86142 * 14 2 1 27 26 H 1.09004 * 109.46781 * 120.00069 * 3 2 1 28 27 H 1.08998 * 109.46961 * 239.99815 * 3 2 1 29 28 H 1.08992 * 109.50224 * 306.37997 * 4 3 2 30 29 H 0.96698 * 114.00042 * 359.97438 * 7 6 5 31 30 H 1.08000 * 120.14255 * 359.97438 * 9 8 6 32 31 H 1.08004 * 119.97661 * 179.97438 * 10 9 8 33 32 H 1.08005 * 119.80834 * 180.02562 * 11 10 9 34 33 H 1.08001 * 119.95993 * 180.02562 * 12 11 10 35 34 H 1.08996 * 113.77658 * 41.05183 * 15 14 2 36 35 H 1.09001 * 113.77029 * 269.65467 * 15 14 2 37 36 H 1.08996 * 113.73794 * 269.15191 * 16 15 14 38 37 H 0.97001 * 120.00384 * 336.93235 * 17 16 15 39 38 H 1.09000 * 113.76558 * 90.37898 * 26 14 2 40 39 H 1.09006 * 113.83593 * 318.92493 * 26 14 2 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 6 0.9720 2.4680 0.0006 5 8 0.2547 2.4806 1.2338 6 8 -0.0366 4.1264 3.1422 7 6 1.4536 4.5505 0.9666 8 6 2.0217 5.8146 1.0839 9 6 2.8479 6.2891 0.0847 10 6 3.1090 5.5083 -1.0277 11 6 2.5465 4.2498 -1.1472 12 6 1.7189 3.7654 -0.1551 13 7 1.8867 -1.1672 -0.0005 14 6 1.4921 -2.5892 -0.0016 15 6 2.8653 -2.8617 -0.6418 16 7 3.5456 -4.0404 -0.0994 17 6 4.4817 -4.6750 -0.8325 18 8 4.7653 -4.2662 -1.9420 19 6 5.1622 -5.8655 -0.2889 20 7 4.9000 -6.3463 0.9029 21 16 5.7943 -7.6027 1.1506 22 7 6.6108 -7.5852 -0.3328 23 6 6.1381 -6.5629 -1.0003 24 8 6.5527 -6.2193 -2.2468 25 6 3.3180 -1.5363 -0.0032 26 1 2.5929 1.3628 0.8900 27 1 2.5929 1.3628 -0.8900 28 1 0.2721 2.3488 -0.8263 29 1 -0.6113 3.4697 3.5586 30 1 1.8172 6.4225 1.9529 31 1 3.2909 7.2702 0.1713 32 1 3.7563 5.8832 -1.8068 33 1 2.7552 3.6462 -2.0181 34 1 0.6500 -2.8111 -0.6572 35 1 1.3800 -3.0149 0.9956 36 1 2.8532 -2.8419 -1.7315 37 1 3.3193 -4.3666 0.7856 38 1 3.7438 -1.6516 0.9935 39 1 3.9308 -0.9189 -0.6601 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) 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=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300032218872.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 13:42:37 Heat of formation + Delta-G solvation = 56.722858 kcal Electronic energy + Delta-G solvation = -30242.241969 eV Core-core repulsion = 25512.875564 eV Total energy + Delta-G solvation = -4729.366405 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 362.091 amu Computer time = 11.83 seconds Orbital eigenvalues (eV) -41.81425 -41.17450 -40.80620 -39.59333 -38.67532 -36.73882 -35.26536 -34.34610 -32.83856 -32.67713 -32.24184 -31.80965 -31.62089 -29.54068 -27.36797 -27.25183 -25.39695 -23.71154 -23.25243 -22.08895 -21.77913 -20.89246 -20.04629 -19.53932 -18.61210 -18.25011 -17.77448 -17.48428 -17.14444 -17.08666 -16.61070 -16.24003 -15.94614 -15.72032 -15.39038 -15.28060 -15.22488 -14.94275 -14.89028 -14.57667 -14.28533 -14.04811 -13.92067 -13.75263 -13.66898 -13.42595 -13.25416 -12.86985 -12.56289 -12.46861 -12.39308 -12.34332 -11.34257 -11.20643 -11.15384 -11.02962 -10.93708 -10.67848 -10.55487 -10.33068 -10.19814 -9.89174 -9.84854 -9.82843 -8.54992 -6.86792 -2.86703 -0.57875 -0.40663 -0.31471 0.78239 1.32553 1.47378 1.55513 1.56960 2.08978 2.27905 2.49460 2.79149 2.82069 3.24148 3.37517 3.43654 3.69830 3.73285 3.81708 3.85200 3.88756 3.97741 4.03967 4.16350 4.20918 4.27694 4.35628 4.47891 4.51548 4.56577 4.66076 4.66898 4.71174 4.76980 4.88358 4.91455 5.01370 5.29185 5.39717 5.40973 6.20216 6.44437 6.49607 6.57587 7.01791 7.12304 7.21420 Molecular weight = 362.09amu Principal moments of inertia in cm(-1) A = 0.016743 B = 0.001835 C = 0.001762 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1671.956318 B =15253.117335 C =15883.507419 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.581 6.581 2 C 0.537 3.463 3 C -0.144 4.144 4 C 0.116 3.884 5 O -0.465 6.465 6 O -0.770 6.770 7 C 0.262 3.738 8 C -0.118 4.118 9 C -0.045 4.045 10 C -0.070 4.070 11 C -0.063 4.063 12 C -0.079 4.079 13 N -0.644 5.644 14 C 0.102 3.898 15 C 0.114 3.886 16 N -0.692 5.692 17 C 0.611 3.389 18 O -0.546 6.546 19 C -0.084 4.084 20 N -0.471 5.471 21 S 0.512 5.488 22 N -0.643 5.643 23 C 0.356 3.644 24 O -0.729 6.729 25 C 0.097 3.903 26 H 0.104 0.896 27 H 0.146 0.854 28 H 0.104 0.896 29 H 0.327 0.673 30 H 0.180 0.820 31 H 0.217 0.783 32 H 0.211 0.789 33 H 0.205 0.795 34 H 0.088 0.912 35 H 0.104 0.896 36 H 0.116 0.884 37 H 0.418 0.582 38 H 0.106 0.894 39 H 0.113 0.887 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.345 29.909 1.864 30.153 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 -0.460 6.460 2 C 0.328 3.672 3 C -0.184 4.184 4 C 0.052 3.948 5 O -0.412 6.412 6 O -0.599 6.599 7 C 0.254 3.746 8 C -0.136 4.136 9 C -0.062 4.062 10 C -0.087 4.087 11 C -0.080 4.080 12 C -0.079 4.079 13 N -0.380 5.380 14 C -0.021 4.021 15 C 0.008 3.992 16 N -0.346 5.346 17 C 0.393 3.607 18 O -0.421 6.421 19 C -0.272 4.272 20 N -0.321 5.321 21 S 0.551 5.449 22 N -0.517 5.517 23 C 0.140 3.860 24 O -0.642 6.642 25 C -0.026 4.026 26 H 0.123 0.877 27 H 0.164 0.836 28 H 0.120 0.880 29 H 0.160 0.840 30 H 0.197 0.803 31 H 0.234 0.766 32 H 0.228 0.772 33 H 0.221 0.779 34 H 0.107 0.893 35 H 0.122 0.878 36 H 0.134 0.866 37 H 0.256 0.744 38 H 0.124 0.876 39 H 0.131 0.869 Dipole moment (debyes) X Y Z Total from point charges -3.213 29.804 1.942 30.039 hybrid contribution -1.705 -0.657 0.518 1.900 sum -4.919 29.147 2.460 29.661 Atomic orbital electron populations 1.90723 1.16064 1.87418 1.51827 1.20721 0.87103 0.84918 0.74467 1.22281 0.99118 0.89829 1.07163 1.20384 0.92879 0.88963 0.92539 1.95137 1.59348 1.57975 1.28710 1.93384 1.71013 1.42559 1.52937 1.30148 0.83657 0.92251 0.68506 1.22311 0.96245 0.91138 1.03880 1.22065 0.93067 1.02569 0.88455 1.22335 0.96526 0.91200 0.98604 1.21719 0.92214 0.97684 0.96431 1.22380 0.99605 0.95121 0.90835 1.49826 1.09905 1.05026 1.73282 1.23553 0.97052 0.79367 1.02128 1.23003 0.91780 0.84072 1.00336 1.45478 1.39068 1.29654 1.20450 1.16872 0.79105 0.80823 0.83937 1.90781 1.64529 1.66015 1.20792 1.22570 1.06910 1.04992 0.92772 1.71957 1.26381 1.14952 1.18776 1.81035 1.22574 1.20737 1.20520 1.77096 1.35576 1.29894 1.09108 1.21158 0.86998 0.85972 0.91851 1.93849 1.75059 1.79502 1.15782 1.23953 0.82316 0.93544 1.02812 0.87747 0.83640 0.87992 0.84012 0.80303 0.76631 0.77238 0.77872 0.89325 0.87797 0.86628 0.74430 0.87645 0.86861 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 145. 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 -0.58 -22.08 16.18 9.25 0.15 -21.93 16 2 C 0.54 14.89 7.95 87.66 0.70 15.59 16 3 C -0.14 -2.66 5.13 29.85 0.15 -2.51 16 4 C 0.12 2.61 3.12 29.79 0.09 2.70 16 5 O -0.47 -17.38 14.02 -122.39 -1.72 -19.10 16 6 O -0.77 -32.81 18.54 -128.58 -2.38 -35.19 16 7 C 0.26 4.31 10.28 22.77 0.23 4.55 16 8 C -0.12 -0.59 10.09 22.43 0.23 -0.36 16 9 C -0.04 0.26 10.04 22.27 0.22 0.49 16 10 C -0.07 0.54 10.04 22.34 0.22 0.76 16 11 C -0.06 0.10 10.03 22.24 0.22 0.32 16 12 C -0.08 -0.86 5.56 -19.69 -0.11 -0.97 16 13 N -0.64 -15.27 3.61 -836.54 -3.02 -18.30 16 14 C 0.10 2.36 8.59 86.49 0.74 3.10 16 15 C 0.11 2.90 4.40 46.74 0.21 3.11 16 16 N -0.69 -21.73 5.37 -450.62 -2.42 -24.15 16 17 C 0.61 27.78 7.81 86.69 0.68 28.45 16 18 O -0.55 -29.37 15.34 13.48 0.21 -29.16 16 19 C -0.08 -4.22 6.69 41.98 0.28 -3.94 16 20 N -0.47 -19.67 10.83 -77.93 -0.84 -20.51 16 21 S 0.51 20.69 24.20 -56.49 -1.37 19.32 16 22 N -0.64 -36.02 12.18 -177.23 -2.16 -38.17 16 23 C 0.36 22.08 8.19 85.12 0.70 22.77 16 24 O -0.73 -53.99 17.64 -73.66 -1.30 -55.28 16 25 C 0.10 1.91 8.43 86.43 0.73 2.64 16 26 H 0.10 1.87 8.14 -2.38 -0.02 1.85 16 27 H 0.15 1.20 8.13 -2.39 -0.02 1.18 16 28 H 0.10 2.38 7.91 -2.39 -0.02 2.36 16 29 H 0.33 13.42 9.30 -74.06 -0.69 12.73 16 30 H 0.18 0.75 8.06 -2.91 -0.02 0.73 16 31 H 0.22 -3.07 8.06 -2.91 -0.02 -3.10 16 32 H 0.21 -3.32 8.06 -2.91 -0.02 -3.35 16 33 H 0.20 -1.57 8.06 -2.91 -0.02 -1.60 16 34 H 0.09 2.10 8.14 -2.39 -0.02 2.08 16 35 H 0.10 2.12 8.11 -2.39 -0.02 2.10 16 36 H 0.12 3.32 7.50 -2.39 -0.02 3.30 16 37 H 0.42 11.34 8.20 -92.71 -0.76 10.58 16 38 H 0.11 1.86 8.14 -2.39 -0.02 1.84 16 39 H 0.11 1.76 8.14 -2.38 -0.02 1.74 16 Total: -1.00 -122.06 368.20 -11.25 -133.31 By element: Atomic # 1 Polarization: 34.16 SS G_CDS: -1.70 Total: 32.47 kcal Atomic # 6 Polarization: 71.40 SS G_CDS: 5.30 Total: 76.70 kcal Atomic # 7 Polarization: -92.69 SS G_CDS: -8.44 Total: -101.13 kcal Atomic # 8 Polarization: -155.62 SS G_CDS: -5.04 Total: -160.67 kcal Atomic # 16 Polarization: 20.69 SS G_CDS: -1.37 Total: 19.32 kcal Total: -122.06 -11.25 -133.31 kcal The number of atoms in the molecule is 39 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. REAL300032218872.mol2 40 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 190.035 kcal (2) G-P(sol) polarization free energy of solvation -122.059 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 67.976 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.253 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -133.312 kcal (6) G-S(sol) free energy of system = (1) + (5) 56.723 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.83 seconds