Wall clock time and date at job start Wed Jan 15 2020 13:38:15 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= -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 1.21513 * 1 3 3 N 1.34777 * 120.00315 * 2 1 4 4 C 1.46499 * 119.99665 * 359.72062 * 3 2 1 5 5 C 1.53957 * 113.74240 * 251.95157 * 4 3 2 6 6 N 1.47577 * 86.11716 * 222.04803 * 5 4 3 7 7 C 1.34775 * 134.49244 * 204.64205 * 6 5 4 8 8 O 1.21596 * 119.99867 * 180.02562 * 7 6 5 9 9 C 1.47513 * 120.00032 * 359.97438 * 7 6 5 10 10 N 1.31167 * 122.57706 * 359.71099 * 9 7 6 11 11 S 1.56199 * 108.93540 * 179.88963 * 10 9 7 12 12 N 1.69338 * 97.39730 * 0.32649 * 11 10 9 13 13 C 1.30924 * 106.29998 * 359.80786 * 12 11 10 14 14 O 1.35788 * 123.73751 * 180.02562 * 13 12 11 15 15 C 1.47585 * 91.01714 * 24.63782 * 6 5 4 16 16 C 1.48102 * 120.00093 * 179.97438 * 2 1 3 17 17 C 1.39551 * 119.96458 * 179.72505 * 16 2 1 18 18 C 1.37946 * 119.90803 * 179.78368 * 17 16 2 19 19 C 1.39101 * 119.90526 * 0.47006 * 18 17 16 20 20 C 1.39433 * 120.34515 * 359.78570 * 19 18 17 21 21 C 1.37899 * 119.80076 * 359.97438 * 20 19 18 22 22 C 1.50550 * 107.92144 * 179.97438 * 20 19 18 23 23 O 1.42647 * 109.34835 * 359.97438 * 22 20 19 24 Xx 1.42087 * 108.79107 * 0.02562 * 23 22 20 25 24 O 1.41998 * 126.47458 * 179.97438 * 24 23 22 26 25 H 0.97001 * 120.00485 * 180.02562 * 3 2 1 27 26 H 1.08997 * 112.94873 * 23.68292 * 4 3 2 28 27 H 1.08996 * 113.76642 * 336.35276 * 5 4 3 29 28 H 1.09000 * 113.76407 * 107.74931 * 5 4 3 30 29 H 1.08995 * 113.77228 * 221.05600 * 15 6 5 31 30 H 1.09002 * 113.76752 * 89.65678 * 15 6 5 32 31 H 1.07995 * 120.04474 * 0.02562 * 17 16 2 33 32 H 1.08000 * 120.04919 * 180.22795 * 18 17 16 34 33 H 1.08001 * 120.01613 * 179.97438 * 21 20 19 35 34 H 1.09000 * 109.49954 * 119.98158 * 22 20 19 36 35 H 1.08994 * 109.50035 * 240.00952 * 22 20 19 37 36 H 0.96699 * 114.00487 * 359.97438 * 25 24 23 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 1.2151 0.0000 0.0000 3 7 1.8891 1.1672 0.0000 4 6 1.1566 2.4359 -0.0062 5 6 1.2304 3.1877 -1.3476 6 7 1.4161 4.4081 -0.5388 7 6 1.1873 5.7205 -0.7430 8 8 1.4458 6.5258 0.1306 9 6 0.6244 6.1800 -2.0267 10 7 0.3331 5.3566 -3.0053 11 16 -0.2415 6.1770 -4.2039 12 7 -0.1306 7.7096 -3.4922 13 6 0.3664 7.5238 -2.2953 14 8 0.6039 8.5284 -1.4131 15 6 1.9527 3.6141 0.5837 16 6 1.9557 -1.2826 0.0006 17 6 3.3512 -1.2817 -0.0052 18 6 4.0397 -2.4770 -0.0002 19 6 3.3411 -3.6798 0.0008 20 6 1.9468 -3.6846 0.0012 21 6 1.2574 -2.4903 0.0011 22 6 1.4884 -5.1186 0.0016 23 8 2.6266 -5.9786 0.0009 24 8 5.1421 -5.6527 0.0004 25 1 2.8591 1.1672 -0.0004 26 1 0.1464 2.3453 0.3929 27 1 2.0988 2.9245 -1.9515 28 1 0.2979 3.1722 -1.9118 29 1 1.5970 3.9391 1.5613 30 1 3.0333 3.4762 0.5471 31 1 3.8913 -0.3465 -0.0097 32 1 5.1197 -2.4790 -0.0009 33 1 0.1773 -2.4900 0.0010 34 1 0.8888 -5.3087 0.8918 35 1 0.8882 -5.3090 -0.8880 36 1 5.2199 -6.6166 0.0008 There are 62 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 62 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 REAL300032212287.mol2 37 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 13:38:15 Heat of formation + Delta-G solvation = 58.904059 kcal Electronic energy + Delta-G solvation = -28230.945967 eV Core-core repulsion = 23657.211765 eV Total energy + Delta-G solvation = -4573.734202 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 348.076 amu Computer time = 1.40 seconds Orbital eigenvalues (eV) -42.04776 -41.44987 -40.44453 -39.60776 -38.45091 -36.75496 -35.26612 -34.70692 -32.88678 -32.49967 -32.23369 -31.62774 -30.09630 -27.46686 -27.06752 -26.75025 -25.19448 -23.42824 -22.94683 -21.56825 -21.37617 -20.17886 -19.53984 -19.08654 -18.22404 -17.81575 -17.13141 -17.00251 -16.68735 -16.37640 -16.31047 -16.17719 -15.88256 -15.38337 -15.27719 -15.22697 -14.89926 -14.75614 -14.42641 -14.31823 -14.23808 -13.95085 -13.64010 -13.42632 -13.17312 -12.85577 -12.60288 -12.55625 -12.16446 -11.62053 -11.38812 -11.25631 -10.98867 -10.91064 -10.73537 -10.57545 -10.26129 -9.99657 -9.89502 -9.78774 -9.36490 -8.57010 -6.70966 -2.91262 -1.06735 -0.48214 -0.42281 0.75388 1.24020 1.28587 1.49666 1.55647 2.01203 2.17938 2.48955 2.66834 2.73222 3.15398 3.19525 3.24149 3.44926 3.57313 3.80372 3.89794 3.99352 4.08966 4.11478 4.13362 4.22950 4.37065 4.42595 4.46827 4.59776 4.62578 4.64497 4.70727 4.84509 4.85080 4.93607 5.06153 5.32339 6.22749 6.32152 6.50598 6.98877 7.08877 7.15955 7.21045 Molecular weight = 348.08amu Principal moments of inertia in cm(-1) A = 0.022821 B = 0.002004 C = 0.001948 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1226.645895 B =13970.707523 C =14368.496843 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.548 6.548 2 C 0.573 3.427 3 N -0.691 5.691 4 C 0.137 3.863 5 C 0.101 3.899 6 N -0.640 5.640 7 C 0.625 3.375 8 O -0.558 6.558 9 C -0.081 4.081 10 N -0.460 5.460 11 S 0.508 5.492 12 N -0.644 5.644 13 C 0.355 3.645 14 O -0.733 6.733 15 C 0.102 3.898 16 C -0.116 4.116 17 C 0.004 3.996 18 C -0.120 4.120 19 C 0.301 3.699 20 C -0.118 4.118 21 C 0.023 3.977 22 C 0.078 3.922 23 O -0.405 6.405 24 O -1.005 7.005 25 H 0.424 0.576 26 H 0.124 0.876 27 H 0.111 0.889 28 H 0.082 0.918 29 H 0.089 0.911 30 H 0.124 0.876 31 H 0.214 0.786 32 H 0.184 0.816 33 H 0.211 0.789 34 H 0.234 0.766 35 H 0.237 0.763 36 H 0.277 0.723 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.230 -24.547 2.660 24.791 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 -0.426 6.426 2 C 0.360 3.640 3 N -0.344 5.344 4 C 0.030 3.970 5 C -0.022 4.022 6 N -0.377 5.377 7 C 0.410 3.590 8 O -0.435 6.435 9 C -0.269 4.269 10 N -0.309 5.309 11 S 0.548 5.452 12 N -0.517 5.517 13 C 0.139 3.861 14 O -0.646 6.646 15 C -0.019 4.019 16 C -0.119 4.119 17 C -0.014 4.014 18 C -0.137 4.137 19 C 0.289 3.711 20 C -0.119 4.119 21 C 0.005 3.995 22 C -0.004 4.004 23 O -0.347 6.347 24 O -0.822 6.822 25 H 0.264 0.736 26 H 0.142 0.858 27 H 0.129 0.871 28 H 0.101 0.899 29 H 0.107 0.893 30 H 0.142 0.858 31 H 0.231 0.769 32 H 0.201 0.799 33 H 0.228 0.772 34 H 0.247 0.753 35 H 0.250 0.750 36 H 0.105 0.895 Dipole moment (debyes) X Y Z Total from point charges -3.263 -23.407 1.690 23.694 hybrid contribution 1.859 -0.539 1.343 2.356 sum -1.404 -23.946 3.033 24.178 Atomic orbital electron populations 1.90887 1.14461 1.87410 1.49831 1.17942 0.86700 0.83400 0.75958 1.45539 1.11353 1.03726 1.73819 1.22756 0.97961 0.81058 0.95218 1.23895 1.04015 0.78639 0.95700 1.49425 1.63745 1.03426 1.21140 1.16483 0.77461 0.80995 0.84085 1.90788 1.53740 1.54128 1.44807 1.22486 1.15165 0.91774 0.97511 1.72063 1.14980 1.37368 1.06485 1.81013 1.51895 0.91155 1.21164 1.77085 1.40499 1.19200 1.14924 1.21173 0.85814 0.91223 0.87927 1.93848 1.72788 1.46237 1.51724 1.23795 1.01026 0.85427 0.91688 1.20238 0.93909 0.93989 1.03773 1.21880 0.91832 0.95716 0.91988 1.21939 1.05968 0.85675 1.00150 1.29797 0.82259 0.53066 1.05931 1.22263 0.86219 1.00301 1.03133 1.21168 1.02936 0.84781 0.90606 1.22980 0.93722 0.83395 1.00300 1.95379 1.45489 1.65094 1.28739 1.93408 1.71873 1.17014 1.99856 0.73592 0.85827 0.87071 0.89935 0.89290 0.85776 0.76912 0.79896 0.77237 0.75284 0.75015 0.89468 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -0.55 -7.19 15.93 -3.76 -0.06 -7.24 16 2 C 0.57 2.67 7.78 86.86 0.68 3.35 16 3 N -0.69 -1.90 5.31 -450.00 -2.39 -4.29 16 4 C 0.14 1.65 4.43 46.75 0.21 1.85 16 5 C 0.10 1.93 7.53 86.49 0.65 2.58 16 6 N -0.64 -19.21 3.61 -840.89 -3.03 -22.24 16 7 C 0.62 29.29 8.04 86.69 0.70 29.98 16 8 O -0.56 -31.67 16.45 13.47 0.22 -31.45 16 9 C -0.08 -4.12 6.68 41.98 0.28 -3.84 16 10 N -0.46 -18.71 9.34 -77.92 -0.73 -19.44 16 11 S 0.51 20.12 24.20 -56.49 -1.37 18.75 16 12 N -0.64 -36.11 12.18 -177.23 -2.16 -38.26 16 13 C 0.35 22.22 8.19 85.12 0.70 22.92 16 14 O -0.73 -55.32 17.64 -73.69 -1.30 -56.62 16 15 C 0.10 1.69 8.59 86.48 0.74 2.43 16 16 C -0.12 0.12 5.88 -20.04 -0.12 0.00 16 17 C 0.00 -0.01 9.53 22.52 0.21 0.20 16 18 C -0.12 -0.53 10.08 22.41 0.23 -0.30 16 19 C 0.30 3.69 10.27 22.77 0.23 3.92 16 20 C -0.12 -0.21 6.30 -19.70 -0.12 -0.33 16 21 C 0.02 -0.06 9.58 22.50 0.22 0.16 16 22 C 0.08 0.13 7.74 71.19 0.55 0.68 16 23 O -0.41 -9.35 15.05 -128.57 -1.94 -11.28 16 24 O -1.01 -50.10 18.54 -128.57 -2.38 -52.49 16 25 H 0.42 -2.16 6.75 -92.71 -0.63 -2.79 16 26 H 0.12 1.90 7.46 -2.39 -0.02 1.88 16 27 H 0.11 1.55 8.14 -2.39 -0.02 1.53 16 28 H 0.08 1.90 7.33 -2.39 -0.02 1.88 16 29 H 0.09 1.60 8.14 -2.39 -0.02 1.58 16 30 H 0.12 1.15 8.12 -2.39 -0.02 1.13 16 31 H 0.21 -2.55 6.39 -2.91 -0.02 -2.57 16 32 H 0.18 0.94 8.06 -2.91 -0.02 0.92 16 33 H 0.21 -1.38 7.64 -2.91 -0.02 -1.40 16 34 H 0.23 -1.72 8.14 -2.39 -0.02 -1.74 16 35 H 0.24 -1.73 8.14 -2.39 -0.02 -1.75 16 36 H 0.28 13.74 9.30 -74.06 -0.69 13.06 16 Total: -1.00 -137.74 342.48 -11.50 -149.24 By element: Atomic # 1 Polarization: 13.24 SS G_CDS: -1.51 Total: 11.73 kcal Atomic # 6 Polarization: 58.45 SS G_CDS: 5.15 Total: 63.60 kcal Atomic # 7 Polarization: -75.93 SS G_CDS: -8.31 Total: -84.24 kcal Atomic # 8 Polarization: -153.62 SS G_CDS: -5.46 Total: -159.08 kcal Atomic # 16 Polarization: 20.12 SS G_CDS: -1.37 Total: 18.75 kcal Total: -137.74 -11.50 -149.24 kcal The number of atoms in the molecule is 36 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. REAL300032212287.mol2 37 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 208.139 kcal (2) G-P(sol) polarization free energy of solvation -137.740 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 70.400 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.496 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -149.235 kcal (6) G-S(sol) free energy of system = (1) + (5) 58.904 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.40 seconds