Wall clock time and date at job start Tue Jan 14 2020 11:28:05 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 1.21932 * 1 3 3 O 1.21920 * 119.99983 * 2 1 4 4 C 1.50697 * 119.99906 * 179.97438 * 2 1 3 5 5 O 1.42908 * 109.47224 * 0.02562 * 4 2 1 6 6 C 1.42904 * 113.99636 * 179.97438 * 5 4 2 7 7 C 1.53042 * 109.45501 * 149.99978 * 6 5 4 8 8 C 1.53192 * 109.31099 * 181.38188 * 7 6 5 9 9 N 1.46925 * 108.77734 * 305.36786 * 8 7 6 10 10 C 1.34775 * 120.63005 * 233.58152 * 9 8 7 11 11 O 1.21582 * 119.99857 * 7.51310 * 10 9 8 12 12 N 1.34767 * 120.00019 * 187.51287 * 10 9 8 13 13 C 1.39189 * 120.00232 * 188.64192 * 12 10 9 14 14 C 1.35163 * 120.00348 * 332.82670 * 13 12 10 15 15 C 1.40127 * 122.27881 * 179.97438 * 14 13 12 16 16 C 1.34670 * 122.50414 * 0.02562 * 15 14 13 17 17 C 1.47643 * 120.35342 * 359.97438 * 16 15 14 18 18 C 1.48114 * 117.50047 * 359.74883 * 17 16 15 19 19 N 1.32254 * 116.67240 * 179.71076 * 18 17 16 20 Xx 1.67122 * 100.49900 * 0.41342 * 19 18 17 21 20 N 1.32728 * 125.96718 * 179.97438 * 17 16 15 22 21 C 1.46923 * 118.73936 * 53.86142 * 9 8 7 23 22 C 1.53035 * 109.45888 * 270.06530 * 6 5 4 24 23 H 1.09006 * 109.47035 * 240.00330 * 4 2 1 25 24 H 1.08999 * 109.47371 * 120.00129 * 4 2 1 26 25 H 1.08994 * 109.45920 * 30.02978 * 6 5 4 27 26 H 1.08998 * 109.49724 * 61.43562 * 7 6 5 28 27 H 1.09003 * 109.52719 * 301.35300 * 7 6 5 29 28 H 1.08998 * 109.58446 * 185.57503 * 8 7 6 30 29 H 1.09003 * 109.70089 * 65.22692 * 8 7 6 31 30 H 0.96997 * 120.00128 * 8.63089 * 12 10 9 32 31 H 1.07996 * 118.86393 * 359.96059 * 14 13 12 33 32 H 1.08001 * 118.74484 * 180.02562 * 15 14 13 34 33 H 1.07995 * 119.82119 * 180.02562 * 16 15 14 35 34 H 1.08998 * 109.58594 * 65.92222 * 22 9 8 36 35 H 1.08993 * 109.58756 * 186.35363 * 22 9 8 37 36 H 1.08996 * 109.50279 * 298.57084 * 23 6 5 38 37 H 1.09002 * 109.49820 * 58.63611 * 23 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 1.0559 0.0000 4 6 1.9728 -1.3051 0.0006 5 8 1.0441 -2.3913 0.0005 6 6 1.6588 -3.6814 0.0004 7 6 0.7498 -4.6791 0.7218 8 6 1.4272 -6.0529 0.7501 9 7 1.7742 -6.4375 -0.6248 10 6 1.3707 -7.6202 -1.1296 11 8 0.6015 -8.3195 -0.4992 12 7 1.8199 -8.0277 -2.3331 13 6 1.2704 -9.1556 -2.9357 14 6 0.7313 -10.1337 -2.1744 15 6 0.1651 -11.2886 -2.7305 16 6 0.1191 -11.5044 -4.0590 17 6 0.6758 -10.5087 -4.9963 18 6 1.2706 -9.2821 -4.4173 19 7 1.7696 -8.4041 -5.2713 20 7 0.6904 -10.6069 -6.3199 21 6 2.5746 -5.5110 -1.4369 22 6 1.8796 -4.1408 -1.4425 23 1 2.5994 -1.3625 0.8907 24 1 2.5995 -1.3633 -0.8893 25 1 2.6182 -3.6265 0.5148 26 1 -0.2008 -4.7531 0.1936 27 1 0.5734 -4.3394 1.7424 28 1 0.7437 -6.7886 1.1740 29 1 2.3324 -6.0038 1.3554 30 1 2.5261 -7.5348 -2.7795 31 1 0.7373 -10.0215 -1.1003 32 1 -0.2502 -12.0340 -2.0684 33 1 -0.3281 -12.4102 -4.4408 34 1 3.5717 -5.4162 -1.0069 35 1 2.6485 -5.8890 -2.4565 36 1 0.9184 -4.2198 -1.9504 37 1 2.5075 -3.4174 -1.9627 RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300013458640.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:28:05 Heat of formation + Delta-G solvation = -15.476726 kcal Electronic energy + Delta-G solvation = -26017.452817 eV Core-core repulsion = 21912.819709 eV Total energy + Delta-G solvation = -4104.633108 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 303.128 amu Computer time = 3.97 seconds Orbital eigenvalues (eV) -42.20682 -40.37419 -39.78123 -39.03978 -37.38194 -36.39884 -35.14915 -34.99502 -33.53747 -32.55122 -32.09791 -29.57614 -28.55445 -26.65108 -25.69765 -24.52301 -23.11619 -22.11410 -21.75394 -20.66090 -20.27147 -19.59587 -18.06793 -17.79232 -17.12393 -17.08944 -16.81970 -16.62828 -16.49328 -16.14963 -15.59208 -15.53247 -15.35088 -14.92168 -14.89954 -14.78425 -14.40053 -14.11070 -13.96170 -13.81535 -13.42844 -13.21239 -12.96199 -12.61422 -12.55898 -12.34802 -12.11294 -11.82213 -11.54175 -11.26425 -10.99294 -10.51672 -10.47040 -10.39835 -9.93022 -9.68877 -9.22659 -8.89807 -2.81714 -1.31202 0.52540 0.95309 1.17556 1.77889 2.38142 2.43420 2.71672 2.76125 2.87171 3.34691 3.54496 3.60771 3.71311 3.88983 3.98449 4.10648 4.15030 4.20579 4.23637 4.27728 4.38558 4.49961 4.54503 4.55185 4.57335 4.68753 4.74585 4.83518 4.85143 5.04385 5.10565 5.20601 5.23562 5.28830 5.34334 5.50008 5.62365 5.85065 6.34285 6.49454 7.12914 7.83522 8.20739 Molecular weight = 303.13amu Principal moments of inertia in cm(-1) A = 0.025720 B = 0.003098 C = 0.002895 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1088.380526 B = 9036.825859 C = 9668.413224 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.721 6.721 2 C 0.469 3.531 3 O -0.736 6.736 4 C 0.026 3.974 5 O -0.387 6.387 6 C 0.070 3.930 7 C -0.127 4.127 8 C 0.142 3.858 9 N -0.617 5.617 10 C 0.712 3.288 11 O -0.578 6.578 12 N -0.662 5.662 13 C 0.204 3.796 14 C -0.139 4.139 15 C 0.012 3.988 16 C -0.115 4.115 17 C 0.197 3.803 18 C 0.153 3.847 19 N -0.458 5.458 20 N -0.316 5.316 21 C 0.118 3.882 22 C -0.155 4.155 23 H 0.074 0.926 24 H 0.069 0.931 25 H 0.083 0.917 26 H 0.052 0.948 27 H 0.088 0.912 28 H 0.105 0.895 29 H 0.102 0.898 30 H 0.418 0.582 31 H 0.181 0.819 32 H 0.203 0.797 33 H 0.202 0.798 34 H 0.110 0.890 35 H 0.091 0.909 36 H 0.052 0.948 37 H 0.079 0.921 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.777 -35.512 -0.499 35.835 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 -0.638 6.638 2 C 0.308 3.692 3 O -0.656 6.656 4 C -0.053 4.053 5 O -0.307 6.307 6 C 0.013 3.987 7 C -0.165 4.165 8 C 0.020 3.980 9 N -0.353 5.353 10 C 0.414 3.586 11 O -0.456 6.456 12 N -0.308 5.308 13 C 0.099 3.901 14 C -0.166 4.166 15 C -0.011 4.011 16 C -0.141 4.141 17 C -0.032 4.032 18 C -0.082 4.082 19 N -0.215 5.215 20 N -0.074 5.074 21 C -0.005 4.005 22 C -0.194 4.194 23 H 0.092 0.908 24 H 0.087 0.913 25 H 0.101 0.899 26 H 0.071 0.929 27 H 0.106 0.894 28 H 0.123 0.877 29 H 0.120 0.880 30 H 0.257 0.743 31 H 0.198 0.802 32 H 0.220 0.780 33 H 0.218 0.782 34 H 0.128 0.872 35 H 0.109 0.891 36 H 0.070 0.930 37 H 0.097 0.903 Dipole moment (debyes) X Y Z Total from point charges 4.450 -34.573 -2.571 34.953 hybrid contribution 0.417 0.865 -0.179 0.977 sum 4.867 -33.707 -2.750 34.168 Atomic orbital electron populations 1.90594 1.20076 1.91436 1.61662 1.19162 0.86532 0.88071 0.75477 1.90618 1.74493 1.36048 1.64402 1.23150 0.92821 0.88109 1.01199 1.88114 1.33606 1.13903 1.95041 1.22434 0.97376 0.83052 0.95849 1.21966 0.98706 0.94123 1.01724 1.21622 1.01707 0.94334 0.80349 1.47445 1.56018 1.15879 1.15945 1.15668 0.80219 0.82017 0.80648 1.90786 1.39090 1.55454 1.60274 1.42488 1.39338 1.29083 1.19887 1.17744 1.00663 0.88555 0.83088 1.21699 0.99691 0.91756 1.03487 1.21458 0.89735 0.95270 0.94618 1.22311 1.04171 0.97191 0.90434 1.27586 0.86542 0.94000 0.95046 1.24907 0.97781 0.93096 0.92374 1.87893 1.03469 1.03697 1.26449 1.87991 1.23243 0.85441 1.10679 1.21887 0.95273 0.87257 0.96040 1.22459 1.01512 0.97736 0.97650 0.90786 0.91269 0.89936 0.92882 0.89366 0.87676 0.87980 0.74287 0.80228 0.77973 0.78158 0.87244 0.89116 0.92951 0.90271 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 72. 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 -0.72 -54.97 17.40 25.13 0.44 -54.53 16 2 C 0.47 32.21 8.13 71.23 0.58 32.79 16 3 O -0.74 -54.58 18.00 19.05 0.34 -54.24 16 4 C 0.03 1.29 6.30 71.23 0.45 1.74 16 5 O -0.39 -18.05 9.52 -130.00 -1.24 -19.29 16 6 C 0.07 2.13 2.57 30.62 0.08 2.21 16 7 C -0.13 -3.25 5.73 30.67 0.18 -3.07 16 8 C 0.14 2.50 6.44 86.36 0.56 3.06 16 9 N -0.62 -11.13 2.97 -836.08 -2.48 -13.61 16 10 C 0.71 13.68 8.17 179.06 1.46 15.14 16 11 O -0.58 -12.72 12.65 -3.97 -0.05 -12.77 16 12 N -0.66 -11.08 5.15 -312.16 -1.61 -12.68 16 13 C 0.20 3.31 6.65 40.06 0.27 3.58 16 14 C -0.14 -1.47 8.69 22.02 0.19 -1.28 16 15 C 0.01 0.04 9.83 21.91 0.22 0.25 16 16 C -0.12 -0.63 10.27 23.94 0.25 -0.39 16 17 C 0.20 3.33 7.36 44.12 0.32 3.65 16 18 C 0.15 3.17 7.33 44.50 0.33 3.49 16 19 N -0.46 -12.61 18.99 -42.74 -0.81 -13.42 16 20 N -0.32 -7.22 19.04 -43.27 -0.82 -8.04 16 21 C 0.12 1.93 6.33 86.51 0.55 2.48 16 22 C -0.15 -4.01 5.71 30.82 0.18 -3.83 16 23 H 0.07 3.26 8.09 -2.38 -0.02 3.24 16 24 H 0.07 3.08 7.84 -2.39 -0.02 3.06 16 25 H 0.08 2.08 7.79 -2.39 -0.02 2.06 16 26 H 0.05 1.60 8.14 -2.39 -0.02 1.58 16 27 H 0.09 2.22 8.14 -2.39 -0.02 2.20 16 28 H 0.10 1.86 7.00 -2.39 -0.02 1.84 16 29 H 0.10 1.27 8.14 -2.39 -0.02 1.25 16 30 H 0.42 6.23 6.53 -92.71 -0.61 5.62 16 31 H 0.18 2.18 5.29 -3.05 -0.02 2.16 16 32 H 0.20 -1.23 8.06 -2.91 -0.02 -1.25 16 33 H 0.20 -0.29 8.06 -2.91 -0.02 -0.32 16 34 H 0.11 1.22 8.14 -2.39 -0.02 1.20 16 35 H 0.09 1.27 5.86 -2.39 -0.01 1.25 16 36 H 0.05 1.60 8.14 -2.39 -0.02 1.58 16 37 H 0.08 2.07 7.84 -2.39 -0.02 2.05 16 Total: -1.00 -99.71 316.29 -1.51 -101.21 By element: Atomic # 1 Polarization: 28.41 SS G_CDS: -0.87 Total: 27.54 kcal Atomic # 6 Polarization: 54.24 SS G_CDS: 5.60 Total: 59.83 kcal Atomic # 7 Polarization: -42.03 SS G_CDS: -5.72 Total: -47.75 kcal Atomic # 8 Polarization: -140.32 SS G_CDS: -0.51 Total: -140.83 kcal Total: -99.71 -1.51 -101.21 kcal The number of atoms in the molecule is 37 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. REAL300013458640.mol2 38 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 85.736 kcal (2) G-P(sol) polarization free energy of solvation -99.707 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -13.970 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.506 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -101.213 kcal (6) G-S(sol) free energy of system = (1) + (5) -15.477 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.97 seconds