Wall clock time and date at job start Tue Jan 14 2020 11:26:44 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 1.21921 * 1 3 3 O 1.21922 * 119.99749 * 2 1 4 4 C 1.50703 * 120.00117 * 179.97438 * 2 1 3 5 5 H 1.08998 * 109.46917 * 20.00926 * 4 2 1 6 6 C 1.52996 * 109.46767 * 140.00224 * 4 2 1 7 7 C 1.53005 * 109.46978 * 180.02562 * 6 4 2 8 8 C 1.53004 * 109.46911 * 300.00042 * 7 6 4 9 9 H 1.08998 * 109.46790 * 179.97438 * 8 7 6 10 10 N 1.46494 * 109.47475 * 300.00040 * 8 7 6 11 11 C 1.34777 * 120.00159 * 205.00094 * 10 8 7 12 12 O 1.21578 * 119.99961 * 359.97438 * 11 10 8 13 13 N 1.34782 * 120.00021 * 179.97438 * 11 10 8 14 14 C 1.39177 * 119.99812 * 185.68538 * 13 11 10 15 15 C 1.35172 * 120.01206 * 25.09971 * 14 13 11 16 16 C 1.40118 * 122.27963 * 179.74420 * 15 14 13 17 17 C 1.34675 * 122.50808 * 0.02562 * 16 15 14 18 18 C 1.47639 * 120.34889 * 359.97438 * 17 16 15 19 19 C 1.48113 * 117.50474 * 0.02562 * 18 17 16 20 20 N 1.32257 * 116.67397 * 180.02562 * 19 18 17 21 Xx 1.67119 * 100.49765 * 359.96474 * 20 19 18 22 21 N 1.32733 * 125.96279 * 179.97438 * 18 17 16 23 22 C 1.52999 * 109.47018 * 60.00347 * 8 7 6 24 23 C 1.52997 * 109.47301 * 260.00643 * 4 2 1 25 24 H 1.08997 * 109.47353 * 60.00676 * 6 4 2 26 25 H 1.08998 * 109.47755 * 299.99810 * 6 4 2 27 26 H 1.08997 * 109.47167 * 180.02562 * 7 6 4 28 27 H 1.08990 * 109.47307 * 60.00358 * 7 6 4 29 28 H 0.97006 * 119.99950 * 24.99581 * 10 8 7 30 29 H 0.96996 * 119.99859 * 5.68211 * 13 11 10 31 30 H 1.07996 * 118.85470 * 359.72503 * 15 14 13 32 31 H 1.08002 * 118.74401 * 179.97438 * 16 15 14 33 32 H 1.07998 * 119.82263 * 179.97438 * 17 16 15 34 33 H 1.08997 * 109.47651 * 59.99428 * 23 8 7 35 34 H 1.09000 * 109.47046 * 179.97438 * 23 8 7 36 35 H 1.08997 * 109.47127 * 299.99513 * 24 4 2 37 36 H 1.08994 * 109.47337 * 59.99992 * 24 4 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 0.0006 5 1 1.3182 -2.1027 -0.3507 6 6 3.1847 -1.1946 -0.9266 7 6 3.9494 -2.5198 -0.9266 8 6 4.4213 -2.8362 0.4941 9 1 4.9657 -3.7805 0.4942 10 7 5.3013 -1.7646 0.9665 11 6 6.2178 -2.0171 1.9219 12 8 6.3138 -3.1342 2.3921 13 7 7.0278 -1.0312 2.3561 14 6 8.0513 -1.3168 3.2549 15 6 8.5717 -2.5630 3.3133 16 6 9.6061 -2.9014 4.1959 17 6 10.1524 -2.0111 5.0460 18 6 9.6696 -0.6163 5.0774 19 6 8.5763 -0.2498 4.1477 20 7 8.1569 1.0038 4.1892 21 7 10.1251 0.3487 5.8667 22 6 3.2093 -2.9468 1.4212 23 6 2.4446 -1.6210 1.4213 24 1 3.8394 -0.3970 -0.5754 25 1 2.8486 -0.9696 -1.9388 26 1 4.8131 -2.4409 -1.5868 27 1 3.2947 -3.3171 -1.2780 28 1 5.2245 -0.8732 0.5915 29 1 6.8974 -0.1228 2.0422 30 1 8.1763 -3.3242 2.6571 31 1 9.9789 -3.9150 4.1949 32 1 10.9480 -2.3192 5.7082 33 1 2.5544 -3.7441 1.0698 34 1 3.5454 -3.1727 2.4332 35 1 3.0992 -0.8234 1.7725 36 1 1.5811 -1.6997 2.0818 RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300013458637.mol2 37 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 11:26:44 Heat of formation + Delta-G solvation = 2.420663 kcal Electronic energy + Delta-G solvation = -24311.141799 eV Core-core repulsion = 20525.966972 eV Total energy + Delta-G solvation = -3785.174827 eV No. of doubly occupied orbitals = 55 Molecular weight (most abundant/longest-lived isotopes) = 287.128 amu Computer time = 2.89 seconds Orbital eigenvalues (eV) -42.05246 -40.59920 -39.59664 -38.45507 -36.21929 -35.23905 -34.92908 -34.59345 -32.88874 -31.77520 -30.84195 -29.26016 -26.57333 -24.59774 -23.65465 -23.43751 -22.08389 -21.37760 -20.51962 -19.85567 -19.47413 -18.21664 -17.16591 -16.83311 -16.60520 -16.46076 -16.33486 -15.94826 -15.69184 -15.39155 -15.19980 -14.90054 -14.82007 -14.59730 -14.02600 -13.95190 -13.32600 -13.29338 -13.12415 -12.98792 -12.91222 -12.56437 -12.10265 -11.86577 -11.80884 -11.40207 -11.32007 -11.16509 -11.01519 -10.39616 -10.29657 -10.09424 -9.40248 -9.22228 -8.85406 -2.80058 -1.29276 0.54006 0.97524 1.31192 1.88837 2.48373 2.63167 2.99771 3.01455 3.35969 3.56906 3.74350 3.82392 3.86714 4.13382 4.22738 4.24238 4.36886 4.43855 4.53263 4.55968 4.59133 4.61214 4.77122 4.81662 4.94641 5.01997 5.08524 5.10864 5.18412 5.22420 5.25615 5.32355 5.43645 5.44403 5.51163 5.56870 5.71648 5.86474 6.69006 7.26149 8.02266 8.33333 Molecular weight = 287.13amu Principal moments of inertia in cm(-1) A = 0.025083 B = 0.004139 C = 0.003756 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1116.025783 B = 6763.619341 C = 7453.745913 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.755 6.755 2 C 0.467 3.533 3 O -0.734 6.734 4 C -0.138 4.138 5 H 0.068 0.932 6 C -0.093 4.093 7 C -0.111 4.111 8 C 0.170 3.830 9 H 0.116 0.884 10 N -0.722 5.722 11 C 0.710 3.290 12 O -0.579 6.579 13 N -0.666 5.666 14 C 0.213 3.787 15 C -0.140 4.140 16 C 0.019 3.981 17 C -0.118 4.118 18 C 0.198 3.802 19 C 0.152 3.848 20 N -0.465 5.465 21 N -0.315 5.315 22 C -0.118 4.118 23 C -0.089 4.089 24 H 0.053 0.947 25 H 0.047 0.953 26 H 0.097 0.903 27 H 0.098 0.902 28 H 0.403 0.597 29 H 0.416 0.584 30 H 0.174 0.826 31 H 0.206 0.794 32 H 0.204 0.796 33 H 0.091 0.909 34 H 0.067 0.933 35 H 0.042 0.958 36 H 0.034 0.966 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 24.379 -18.013 4.258 30.609 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 -0.674 6.674 2 C 0.307 3.693 3 O -0.653 6.653 4 C -0.158 4.158 5 H 0.087 0.913 6 C -0.131 4.131 7 C -0.149 4.149 8 C 0.066 3.934 9 H 0.134 0.866 10 N -0.376 5.376 11 C 0.411 3.589 12 O -0.457 6.457 13 N -0.310 5.310 14 C 0.107 3.893 15 C -0.167 4.167 16 C -0.005 4.005 17 C -0.144 4.144 18 C -0.030 4.030 19 C -0.082 4.082 20 N -0.222 5.222 21 N -0.072 5.072 22 C -0.157 4.157 23 C -0.127 4.127 24 H 0.072 0.928 25 H 0.066 0.934 26 H 0.115 0.885 27 H 0.116 0.884 28 H 0.240 0.760 29 H 0.252 0.748 30 H 0.191 0.809 31 H 0.223 0.777 32 H 0.220 0.780 33 H 0.110 0.890 34 H 0.085 0.915 35 H 0.061 0.939 36 H 0.053 0.947 Dipole moment (debyes) X Y Z Total from point charges 24.182 -16.036 5.542 29.540 hybrid contribution -0.988 1.275 -0.374 1.656 sum 23.194 -14.761 5.168 27.974 Atomic orbital electron populations 1.90563 1.21094 1.91928 1.63851 1.19516 0.85903 0.89297 0.74555 1.90537 1.74243 1.37519 1.62971 1.21910 0.98300 0.97764 0.97871 0.91340 1.21254 0.95358 0.98644 0.97841 1.21841 1.00893 0.96764 0.95383 1.20991 0.88995 0.90536 0.92844 0.86579 1.45437 1.36383 1.15413 1.40348 1.15769 0.78888 0.83985 0.80297 1.90844 1.73121 1.21496 1.60271 1.42490 1.31551 1.12920 1.44010 1.17784 0.90680 0.92228 0.88567 1.21355 0.97283 0.95192 1.02909 1.21430 0.89204 1.01652 0.88175 1.22307 1.06485 0.79068 1.06566 1.27640 0.92415 0.95783 0.87201 1.24877 0.96591 0.94369 0.92396 1.87920 1.00971 1.09935 1.23401 1.87975 0.93400 1.09688 1.16185 1.21931 0.97054 0.95963 1.00728 1.21180 0.98569 0.98559 0.94440 0.92841 0.93376 0.88474 0.88359 0.76033 0.74786 0.80934 0.77697 0.77978 0.89030 0.91472 0.93943 0.94711 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 71. 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 -0.75 -56.82 18.00 19.05 0.34 -56.48 16 2 C 0.47 31.16 6.99 71.24 0.50 31.66 16 3 O -0.73 -52.95 17.28 19.05 0.33 -52.62 16 4 C -0.14 -6.52 2.58 -11.54 -0.03 -6.55 16 5 H 0.07 3.12 8.14 -2.39 -0.02 3.10 16 6 C -0.09 -3.44 4.75 30.59 0.15 -3.30 16 7 C -0.11 -2.61 5.61 30.60 0.17 -2.43 16 8 C 0.17 3.98 2.78 44.99 0.13 4.11 16 9 H 0.12 2.25 7.58 -2.39 -0.02 2.24 16 10 N -0.72 -17.39 4.24 -457.83 -1.94 -19.33 16 11 C 0.71 16.92 8.30 179.05 1.49 18.40 16 12 O -0.58 -14.73 13.16 -3.96 -0.05 -14.78 16 13 N -0.67 -14.69 5.36 -312.14 -1.67 -16.37 16 14 C 0.21 4.26 6.64 40.07 0.27 4.53 16 15 C -0.14 -1.83 8.58 22.02 0.19 -1.64 16 16 C 0.02 0.09 9.83 21.91 0.22 0.30 16 17 C -0.12 -0.87 10.27 23.94 0.25 -0.63 16 18 C 0.20 3.87 7.36 44.12 0.32 4.19 16 19 C 0.15 3.73 7.33 44.50 0.33 4.06 16 20 N -0.46 -15.09 18.95 -42.74 -0.81 -15.90 16 21 N -0.31 -7.96 19.05 -43.28 -0.82 -8.79 16 22 C -0.12 -3.38 5.60 30.61 0.17 -3.21 16 23 C -0.09 -3.66 5.03 30.61 0.15 -3.51 16 24 H 0.05 2.07 6.24 -2.39 -0.01 2.06 16 25 H 0.05 1.86 8.14 -2.39 -0.02 1.84 16 26 H 0.10 1.76 8.14 -2.39 -0.02 1.74 16 27 H 0.10 2.01 8.14 -2.39 -0.02 1.99 16 28 H 0.40 10.12 6.89 -92.70 -0.64 9.49 16 29 H 0.42 9.16 8.77 -92.71 -0.81 8.35 16 30 H 0.17 2.43 5.59 -2.91 -0.02 2.41 16 31 H 0.21 -1.00 8.06 -2.91 -0.02 -1.03 16 32 H 0.20 -0.01 8.06 -2.91 -0.02 -0.03 16 33 H 0.09 2.30 8.14 -2.39 -0.02 2.28 16 34 H 0.07 1.92 8.14 -2.39 -0.02 1.90 16 35 H 0.04 1.84 7.61 -2.39 -0.02 1.82 16 36 H 0.03 1.53 8.14 -2.39 -0.02 1.51 16 Total: -1.00 -96.57 303.47 -2.04 -98.61 By element: Atomic # 1 Polarization: 41.36 SS G_CDS: -1.70 Total: 39.65 kcal Atomic # 6 Polarization: 41.70 SS G_CDS: 4.29 Total: 45.99 kcal Atomic # 7 Polarization: -55.13 SS G_CDS: -5.25 Total: -60.38 kcal Atomic # 8 Polarization: -124.50 SS G_CDS: 0.62 Total: -123.88 kcal Total: -96.57 -2.04 -98.61 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. REAL300013458637.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 101.032 kcal (2) G-P(sol) polarization free energy of solvation -96.571 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 4.461 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.041 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -98.612 kcal (6) G-S(sol) free energy of system = (1) + (5) 2.421 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.89 seconds