Wall clock time and date at job start Mon Jan 13 2020 21:40:07 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 1.21924 * 1 3 3 O 1.21920 * 119.99642 * 2 1 4 4 C 1.50702 * 120.00144 * 180.02562 * 2 1 3 5 5 O 1.42894 * 109.47112 * 359.97438 * 4 2 1 6 6 C 1.35709 * 116.99917 * 180.02562 * 5 4 2 7 7 C 1.38994 * 119.91207 * 359.72015 * 6 5 4 8 8 C 1.37700 * 120.08840 * 179.76853 * 7 6 5 9 9 C 1.39728 * 119.91470 * 0.50965 * 8 7 6 10 10 C 1.47602 * 120.09142 * 179.76660 * 9 8 7 11 11 O 1.21584 * 120.00250 * 309.31899 * 10 9 8 12 12 N 1.34775 * 119.99781 * 129.32517 * 10 9 8 13 13 C 1.46929 * 120.63245 * 3.50288 * 12 10 9 14 14 C 1.52758 * 109.01024 * 233.58538 * 13 12 10 15 15 C 1.53046 * 109.38209 * 305.58993 * 14 13 12 16 Xx 1.56997 * 109.44799 * 181.25144 * 15 14 13 17 16 O 1.42007 * 119.99876 * 29.93927 * 16 15 14 18 17 O 1.41995 * 120.00356 * 209.93976 * 16 15 14 19 18 C 1.53040 * 109.53808 * 61.24106 * 15 14 13 20 19 C 1.46928 * 120.63116 * 183.78569 * 12 10 9 21 20 C 1.39738 * 119.82304 * 359.74673 * 9 8 7 22 21 C 1.37709 * 119.90809 * 359.97438 * 21 9 8 23 22 H 1.09001 * 109.46849 * 239.99499 * 4 2 1 24 23 H 1.08999 * 109.47252 * 120.00186 * 4 2 1 25 24 H 1.08001 * 119.95916 * 0.02562 * 7 6 5 26 25 H 1.08004 * 120.04254 * 180.27793 * 8 7 6 27 26 H 1.08993 * 109.58595 * 353.42049 * 13 12 10 28 27 H 1.09002 * 109.58667 * 113.84568 * 13 12 10 29 28 H 1.08992 * 109.56578 * 185.55355 * 14 13 12 30 29 H 1.08997 * 109.38344 * 65.51237 * 14 13 12 31 30 H 1.09000 * 109.46124 * 301.21797 * 15 14 13 32 31 H 0.96702 * 113.99343 * 179.97438 * 17 16 15 33 32 H 0.96702 * 114.00856 * 179.97438 * 18 16 15 34 33 H 1.08996 * 109.49485 * 178.68505 * 19 15 14 35 34 H 1.08999 * 109.52392 * 58.59953 * 19 15 14 36 35 H 1.09000 * 109.59100 * 246.15695 * 20 12 10 37 36 H 1.09007 * 109.58670 * 6.43563 * 20 12 10 38 37 H 1.08003 * 120.05050 * 180.02562 * 21 9 8 39 38 H 1.07994 * 119.95386 * 180.02562 * 22 21 9 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 8 1.0442 -2.3912 -0.0005 6 6 1.5630 -3.6453 -0.0004 7 6 2.9412 -3.8252 -0.0063 8 6 3.4715 -5.0960 -0.0015 9 6 2.6222 -6.2055 -0.0014 10 6 3.1864 -7.5694 -0.0014 11 8 4.0352 -7.8762 -0.8160 12 7 2.7606 -8.4748 0.9016 13 6 1.6817 -8.1435 1.8424 14 6 2.1593 -8.4238 3.2660 15 6 2.6544 -9.8689 3.3604 16 8 2.5016 -9.4939 5.9191 17 8 4.1474 -11.1138 5.0726 18 6 3.8332 -10.0695 2.4053 19 6 3.3707 -9.8098 0.9681 20 6 1.2371 -6.0204 -0.0008 21 6 0.7146 -4.7463 0.0002 22 1 2.5995 -1.3631 0.8894 23 1 2.5995 -1.3624 -0.8906 24 1 3.5972 -2.9672 -0.0106 25 1 4.5426 -5.2349 -0.0016 26 1 1.4239 -7.0889 1.7460 27 1 0.8070 -8.7569 1.6259 28 1 1.3350 -8.2754 3.9635 29 1 2.9736 -7.7434 3.5150 30 1 1.8466 -10.5481 3.0878 31 1 2.8517 -9.7443 6.7850 32 1 4.3628 -11.2304 6.0081 33 1 4.2002 -11.0923 2.4901 34 1 4.6322 -9.3738 2.6617 35 1 2.6366 -10.5619 0.6789 36 1 4.2254 -9.8550 0.2931 37 1 0.5772 -6.8754 -0.0003 38 1 -0.3557 -4.6024 0.0010 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300009850663.mol2 39 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 21:40:07 Heat of formation + Delta-G solvation = -134.816309 kcal Electronic energy + Delta-G solvation = -25359.228312 eV Core-core repulsion = 21206.667761 eV Total energy + Delta-G solvation = -4152.560551 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 295.133 amu Computer time = 1.57 seconds Orbital eigenvalues (eV) -41.98878 -41.02001 -39.65342 -38.86089 -37.99188 -35.10689 -34.30295 -32.95389 -32.72190 -32.29748 -32.16689 -31.23380 -29.12409 -26.58305 -24.95978 -23.91928 -23.78391 -22.14495 -20.65781 -20.51496 -19.27503 -18.66109 -17.61825 -17.35346 -17.27597 -16.57118 -16.15390 -15.94554 -15.82183 -15.57119 -15.49429 -15.36062 -15.32373 -15.20703 -14.78103 -14.53549 -14.45383 -14.26872 -13.91029 -13.75060 -13.47487 -13.38992 -12.66146 -12.43056 -12.32360 -12.04292 -11.94858 -11.21056 -10.91691 -10.83341 -10.60482 -10.48248 -10.29302 -10.11399 -9.86953 -9.83927 -9.30339 -6.30780 -2.01768 -0.06811 0.24092 1.36165 1.60060 2.17500 2.58773 2.71088 2.75636 2.78642 3.14073 3.22936 3.34250 3.56520 3.64643 3.79169 3.90989 3.92969 4.10378 4.15345 4.22878 4.29894 4.33188 4.34855 4.41246 4.49170 4.55384 4.61281 4.79149 4.86162 4.90606 5.02107 5.11665 5.20272 5.29670 5.58517 5.87294 6.34316 6.61801 6.79147 6.80801 7.72177 8.07836 Molecular weight = 295.13amu Principal moments of inertia in cm(-1) A = 0.020925 B = 0.003370 C = 0.003116 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1337.789550 B = 8305.955042 C = 8982.981501 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.713 6.713 2 C 0.477 3.523 3 O -0.724 6.724 4 C 0.019 3.981 5 O -0.310 6.310 6 C 0.127 3.873 7 C -0.226 4.226 8 C -0.027 4.027 9 C -0.190 4.190 10 C 0.587 3.413 11 O -0.555 6.555 12 N -0.616 5.616 13 C 0.118 3.882 14 C -0.181 4.181 15 C 0.390 3.610 16 O -0.773 6.773 17 O -0.778 6.778 18 C -0.177 4.177 19 C 0.138 3.862 20 C -0.031 4.031 21 C -0.162 4.162 22 H 0.087 0.913 23 H 0.086 0.914 24 H 0.132 0.868 25 H 0.138 0.862 26 H 0.131 0.869 27 H 0.152 0.848 28 H 0.132 0.868 29 H 0.089 0.911 30 H 0.204 0.796 31 H 0.322 0.678 32 H 0.321 0.679 33 H 0.131 0.869 34 H 0.088 0.912 35 H 0.141 0.859 36 H 0.121 0.879 37 H 0.185 0.815 38 H 0.148 0.852 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.890 -29.706 -0.218 29.767 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 -0.629 6.629 2 C 0.315 3.685 3 O -0.643 6.643 4 C -0.059 4.059 5 O -0.223 6.223 6 C 0.081 3.919 7 C -0.245 4.245 8 C -0.046 4.046 9 C -0.194 4.194 10 C 0.377 3.623 11 O -0.433 6.433 12 N -0.348 5.348 13 C -0.004 4.004 14 C -0.219 4.219 15 C 0.369 3.631 16 O -0.604 6.604 17 O -0.609 6.609 18 C -0.214 4.214 19 C 0.017 3.983 20 C -0.049 4.049 21 C -0.181 4.181 22 H 0.105 0.895 23 H 0.104 0.896 24 H 0.150 0.850 25 H 0.156 0.844 26 H 0.148 0.852 27 H 0.169 0.831 28 H 0.150 0.850 29 H 0.107 0.893 30 H 0.221 0.779 31 H 0.155 0.845 32 H 0.154 0.846 33 H 0.149 0.851 34 H 0.106 0.894 35 H 0.159 0.841 36 H 0.139 0.861 37 H 0.202 0.798 38 H 0.166 0.834 Dipole moment (debyes) X Y Z Total from point charges 1.470 -29.128 -2.173 29.246 hybrid contribution 1.420 0.413 2.146 2.606 sum 2.890 -28.715 -0.027 28.860 Atomic orbital electron populations 1.90621 1.19592 1.91147 1.61522 1.18829 0.86515 0.87382 0.75823 1.90665 1.74450 1.35034 1.64162 1.23653 0.92989 0.86462 1.02746 1.86226 1.36424 1.12589 1.87047 1.20130 0.93319 0.85413 0.93072 1.21360 0.93791 0.99393 1.09927 1.20959 1.00283 0.90185 0.93191 1.19667 0.94797 0.92472 1.12433 1.18158 0.80070 0.84075 0.79986 1.90829 1.33395 1.79854 1.39238 1.48427 1.37621 1.14192 1.34538 1.22684 0.90195 1.07355 0.80124 1.23243 1.06095 0.93169 0.99370 1.32589 0.95125 0.99859 0.35528 1.93419 1.67000 1.71800 1.28216 1.93415 1.70259 1.74733 1.22516 1.23273 0.98824 1.08268 0.91055 1.22110 1.02859 0.83581 0.89796 1.21376 0.93053 0.96824 0.93653 1.20686 1.00710 0.89902 1.06788 0.89462 0.89611 0.84996 0.84388 0.85165 0.83051 0.84986 0.89262 0.77950 0.84514 0.84581 0.85113 0.89384 0.84086 0.86141 0.79798 0.83410 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 -51.41 17.40 25.16 0.44 -50.98 16 2 C 0.48 31.17 8.13 71.24 0.58 31.75 16 3 O -0.72 -51.46 18.00 19.05 0.34 -51.12 16 4 C 0.02 0.89 5.29 71.24 0.38 1.27 16 5 O -0.31 -13.91 9.66 -71.33 -0.69 -14.60 16 6 C 0.13 4.13 6.70 22.63 0.15 4.28 16 7 C -0.23 -6.34 9.01 22.32 0.20 -6.14 16 8 C -0.03 -0.61 9.73 22.50 0.22 -0.39 16 9 C -0.19 -3.28 5.00 -20.08 -0.10 -3.38 16 10 C 0.59 8.53 7.22 86.72 0.63 9.16 16 11 O -0.56 -12.42 16.47 -3.98 -0.07 -12.48 16 12 N -0.62 -3.03 2.98 -823.41 -2.45 -5.48 16 13 C 0.12 -0.02 5.34 86.22 0.46 0.44 16 14 C -0.18 -0.93 5.27 30.53 0.16 -0.77 16 15 C 0.39 2.51 5.89 30.62 0.18 2.69 16 16 O -0.77 -24.68 16.88 -127.47 -2.15 -26.83 16 17 O -0.78 -24.41 16.88 -127.47 -2.15 -26.56 16 18 C -0.18 -0.87 5.29 30.67 0.16 -0.70 16 19 C 0.14 0.13 6.43 86.36 0.55 0.68 16 20 C -0.03 -0.44 7.35 22.51 0.17 -0.27 16 21 C -0.16 -3.74 9.97 22.33 0.22 -3.52 16 22 H 0.09 3.71 7.66 -2.39 -0.02 3.69 16 23 H 0.09 3.68 7.64 -2.39 -0.02 3.66 16 24 H 0.13 3.75 6.28 -2.91 -0.02 3.73 16 25 H 0.14 2.78 8.06 -2.91 -0.02 2.76 16 26 H 0.13 0.30 4.57 -2.39 -0.01 0.29 16 27 H 0.15 -1.46 8.14 -2.39 -0.02 -1.48 16 28 H 0.13 0.81 7.87 -2.39 -0.02 0.80 16 29 H 0.09 0.95 8.14 -2.39 -0.02 0.93 16 30 H 0.20 -0.98 8.14 -2.39 -0.02 -1.00 16 31 H 0.32 9.84 8.90 -74.06 -0.66 9.18 16 32 H 0.32 9.66 8.90 -74.06 -0.66 9.00 16 33 H 0.13 0.72 7.88 -2.39 -0.02 0.70 16 34 H 0.09 0.91 8.14 -2.39 -0.02 0.89 16 35 H 0.14 -1.05 8.14 -2.39 -0.02 -1.07 16 36 H 0.12 0.57 7.02 -2.38 -0.02 0.55 16 37 H 0.18 0.67 7.08 -2.91 -0.02 0.65 16 38 H 0.15 3.16 8.06 -2.91 -0.02 3.14 16 Total: -1.00 -112.18 325.52 -4.37 -116.55 By element: Atomic # 1 Polarization: 38.03 SS G_CDS: -1.60 Total: 36.42 kcal Atomic # 6 Polarization: 31.12 SS G_CDS: 3.96 Total: 35.08 kcal Atomic # 7 Polarization: -3.03 SS G_CDS: -2.45 Total: -5.48 kcal Atomic # 8 Polarization: -178.29 SS G_CDS: -4.28 Total: -182.57 kcal Total: -112.18 -4.37 -116.55 kcal The number of atoms in the molecule is 38 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. REAL300009850663.mol2 39 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 -18.266 kcal (2) G-P(sol) polarization free energy of solvation -112.177 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -130.444 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.373 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -116.550 kcal (6) G-S(sol) free energy of system = (1) + (5) -134.816 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.57 seconds