Wall clock time and date at job start Thu Jan 16 2020 23:37:26 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 * 120.00028 * 2 1 4 4 C 1.50699 * 119.99691 * 180.02562 * 2 1 3 5 5 H 1.08997 * 115.55283 * 354.32964 * 4 2 1 6 6 C 1.52999 * 117.49911 * 208.61849 * 4 2 1 7 7 C 1.52998 * 60.00267 * 252.51137 * 6 4 2 8 8 H 1.09001 * 117.51703 * 107.47694 * 7 6 4 9 9 C 1.50699 * 117.49963 * 252.50882 * 7 6 4 10 10 C 1.38286 * 119.92533 * 188.62402 * 9 7 6 11 11 C 1.38104 * 120.07376 * 180.27908 * 10 9 7 12 12 C 1.38918 * 119.92017 * 359.44392 * 11 10 9 13 13 N 1.39675 * 120.07039 * 180.27814 * 12 11 10 14 14 C 1.46500 * 120.00199 * 0.25610 * 13 12 11 15 15 C 1.50698 * 109.47475 * 180.02562 * 14 13 12 16 16 C 1.37956 * 120.06193 * 259.99958 * 15 14 13 17 17 C 1.38389 * 120.12288 * 179.97438 * 16 15 14 18 18 C 1.38352 * 120.24587 * 0.04466 * 17 16 15 19 19 C 1.38001 * 120.11851 * 359.97438 * 18 17 16 20 20 C 1.39370 * 119.87602 * 359.72303 * 19 18 17 21 Xx 1.57000 * 120.11790 * 180.27426 * 20 19 18 22 21 O 1.41994 * 119.99758 * 180.27444 * 21 20 19 23 22 O 1.41999 * 119.99909 * 0.27874 * 21 20 19 24 23 C 1.38905 * 119.85223 * 0.52779 * 12 11 10 25 24 C 1.38099 * 119.92825 * 359.75374 * 24 12 11 26 25 H 1.08996 * 117.50167 * 145.01569 * 6 4 2 27 26 H 1.09003 * 117.49494 * 0.02562 * 6 4 2 28 27 H 1.08002 * 119.96057 * 359.97438 * 10 9 7 29 28 H 1.07998 * 120.04046 * 179.72835 * 11 10 9 30 29 H 0.96998 * 120.00193 * 180.24886 * 13 12 11 31 30 H 1.09005 * 109.46762 * 299.99634 * 14 13 12 32 31 H 1.09001 * 109.47248 * 59.99432 * 14 13 12 33 32 H 1.08002 * 119.93572 * 359.97438 * 16 15 14 34 33 H 1.08002 * 119.87701 * 180.02562 * 17 16 15 35 34 H 1.07997 * 119.94004 * 179.97438 * 18 17 16 36 35 H 1.07998 * 120.05871 * 180.02562 * 19 18 17 37 36 H 0.96708 * 113.99995 * 180.02562 * 22 21 20 38 37 H 0.96709 * 113.99843 * 179.97438 * 23 21 20 39 38 H 1.08007 * 120.03682 * 179.76844 * 24 12 11 40 39 H 1.07997 * 119.96578 * 179.97438 * 25 24 12 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 1.9727 -1.3051 -0.0006 5 1 1.3602 -2.2016 0.0962 6 6 3.3576 -1.3216 0.6494 7 6 3.2262 -1.3968 -0.8730 8 1 3.5057 -0.5132 -1.4469 9 6 3.5200 -2.7197 -1.5323 10 6 3.5922 -2.8025 -2.9108 11 6 3.8554 -4.0144 -3.5185 12 6 4.0593 -5.1487 -2.7428 13 7 4.3316 -6.3748 -3.3538 14 6 4.4080 -6.4646 -4.8141 15 6 4.7105 -7.8854 -5.2150 16 6 5.9978 -8.2490 -5.5525 17 6 6.2772 -9.5535 -5.9204 18 6 5.2684 -10.4998 -5.9526 19 6 3.9771 -10.1470 -5.6173 20 6 3.6912 -8.8361 -5.2400 21 8 1.9359 -7.0924 -4.4728 22 8 1.1891 -9.4005 -4.8777 23 6 3.9867 -5.0618 -1.3583 24 6 3.7172 -3.8480 -0.7574 25 1 3.6565 -2.2290 1.1743 26 1 3.7236 -0.3885 1.0779 27 1 3.4376 -1.9194 -3.5131 28 1 3.9073 -4.0794 -4.5953 29 1 4.4702 -7.1669 -2.8114 30 1 3.4550 -6.1604 -5.2471 31 1 5.1983 -5.8079 -5.1777 32 1 6.7890 -7.5141 -5.5297 33 1 7.2864 -9.8339 -6.1835 34 1 5.4919 -11.5163 -6.2408 35 1 3.1904 -10.8865 -5.6424 36 1 1.0073 -6.9386 -4.2509 37 1 0.3218 -9.0570 -4.6225 38 1 4.1410 -5.9425 -0.7525 39 1 3.6602 -3.7798 0.3189 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300018128531.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:37:26 Heat of formation + Delta-G solvation = 85.147013 kcal Electronic energy + Delta-G solvation = -24618.620447 eV Core-core repulsion = 20728.284184 eV Total energy + Delta-G solvation = -3890.336263 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 299.134 amu Computer time = 2.51 seconds Orbital eigenvalues (eV) -40.32516 -39.61789 -37.81135 -36.30101 -34.71736 -32.49378 -32.08410 -31.68238 -31.26253 -30.99782 -30.88939 -28.87392 -26.30950 -23.27919 -23.04982 -22.95649 -22.28026 -21.60847 -19.84832 -17.89473 -17.50581 -17.12618 -16.35973 -16.24206 -15.47690 -15.34535 -14.69275 -14.61757 -14.42736 -13.99882 -13.88526 -13.71112 -13.48688 -13.45561 -13.27791 -13.09453 -12.92815 -12.76943 -12.37721 -12.08032 -11.91880 -11.47460 -11.09269 -10.76325 -10.40831 -10.00306 -9.91203 -9.76860 -9.56159 -9.51304 -9.18298 -8.86996 -8.55588 -7.61666 -7.50120 -7.27689 -6.93002 -5.11299 -1.88378 0.15986 0.31008 1.52995 1.63719 2.60655 3.22203 3.66420 3.82053 3.85805 4.11635 4.25895 4.30801 4.55115 4.60251 4.85977 4.90725 4.99457 5.03150 5.09556 5.29913 5.36313 5.40325 5.45331 5.51890 5.56845 5.66332 5.73525 5.74661 5.87463 5.91016 6.12386 6.24056 6.40426 6.43335 6.46472 6.73878 6.81131 6.84885 7.01416 7.12940 7.14456 7.36959 7.81054 8.01328 10.56896 10.98666 Molecular weight = 299.13amu Principal moments of inertia in cm(-1) A = 0.025827 B = 0.002947 C = 0.002781 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1083.877945 B = 9498.135793 C =10066.299583 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.693 6.693 2 C 0.516 3.484 3 O -0.693 6.693 4 C -0.188 4.188 5 H 0.093 0.907 6 C -0.157 4.157 7 C -0.110 4.110 8 H 0.114 0.886 9 C -0.053 4.053 10 C -0.077 4.077 11 C -0.166 4.166 12 C 0.199 3.801 13 N -0.655 5.655 14 C 0.164 3.836 15 C -0.106 4.106 16 C -0.074 4.074 17 C -0.122 4.122 18 C -0.076 4.076 19 C -0.119 4.119 20 C 0.294 3.706 21 O -0.670 6.670 22 O -0.740 6.740 23 C -0.166 4.166 24 C -0.084 4.084 25 H 0.085 0.915 26 H 0.100 0.900 27 H 0.128 0.872 28 H 0.123 0.877 29 H 0.402 0.598 30 H 0.120 0.880 31 H 0.087 0.913 32 H 0.159 0.841 33 H 0.150 0.850 34 H 0.156 0.844 35 H 0.165 0.835 36 H 0.322 0.678 37 H 0.319 0.681 38 H 0.122 0.878 39 H 0.129 0.871 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 20.049 -24.582 -13.318 34.404 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 -0.609 6.609 2 C 0.351 3.649 3 O -0.610 6.610 4 C -0.208 4.208 5 H 0.111 0.889 6 C -0.194 4.194 7 C -0.128 4.128 8 H 0.132 0.868 9 C -0.054 4.054 10 C -0.095 4.095 11 C -0.187 4.187 12 C 0.094 3.906 13 N -0.295 5.295 14 C 0.040 3.960 15 C -0.107 4.107 16 C -0.092 4.092 17 C -0.140 4.140 18 C -0.094 4.094 19 C -0.137 4.137 20 C 0.277 3.723 21 O -0.493 6.493 22 O -0.557 6.557 23 C -0.187 4.187 24 C -0.102 4.102 25 H 0.103 0.897 26 H 0.119 0.881 27 H 0.146 0.854 28 H 0.141 0.859 29 H 0.237 0.763 30 H 0.137 0.863 31 H 0.105 0.895 32 H 0.176 0.824 33 H 0.167 0.833 34 H 0.174 0.826 35 H 0.183 0.817 36 H 0.158 0.842 37 H 0.152 0.848 38 H 0.140 0.860 39 H 0.146 0.854 Dipole moment (debyes) X Y Z Total from point charges 21.018 -24.656 -13.930 35.267 hybrid contribution -1.879 -0.351 0.625 2.011 sum 19.140 -25.008 -13.305 34.187 Atomic orbital electron populations 1.90627 1.17830 1.90130 1.62278 1.17543 0.85883 0.85169 0.76276 1.90607 1.74016 1.33814 1.62523 1.24386 0.89936 1.04788 1.01737 0.88863 1.22857 1.00987 1.02277 0.93249 1.20922 1.04107 0.94686 0.93100 0.86833 1.19431 0.98320 0.94360 0.93285 1.20870 0.97306 0.97280 0.94079 1.20685 1.06987 0.91762 0.99279 1.17788 0.95473 0.85457 0.91843 1.44747 1.71085 1.08397 1.05267 1.20560 1.03066 0.90397 0.81927 1.20381 0.89348 0.97328 1.03659 1.21339 0.92556 0.97529 0.97792 1.21576 1.00798 0.92672 0.98939 1.21319 0.88665 1.01127 0.98263 1.21662 0.97440 0.95314 0.99243 1.29108 0.56912 0.89469 0.96816 1.93416 1.25850 1.34506 1.95493 1.93466 1.25952 1.42936 1.93394 1.20638 1.07351 0.98511 0.92200 1.20934 0.97666 0.91350 1.00286 0.89709 0.88119 0.85430 0.85925 0.76297 0.86345 0.89525 0.82398 0.83271 0.82630 0.81733 0.84183 0.84817 0.85984 0.85359 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 42. 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 -0.69 -25.93 18.00 -20.23 -0.36 -26.29 16 2 C 0.52 17.48 7.82 36.01 0.28 17.77 16 3 O -0.69 -24.92 17.37 -20.23 -0.35 -25.27 16 4 C -0.19 -4.89 5.90 -91.77 -0.54 -5.43 16 5 H 0.09 2.35 8.14 -51.93 -0.42 1.93 16 6 C -0.16 -3.32 9.38 -26.73 -0.25 -3.57 16 7 C -0.11 -2.35 5.61 -91.77 -0.52 -2.87 16 8 H 0.11 2.56 8.14 -51.93 -0.42 2.14 16 9 C -0.05 -0.93 5.61 -104.59 -0.59 -1.52 16 10 C -0.08 -1.20 9.73 -39.61 -0.39 -1.59 16 11 C -0.17 -2.23 9.31 -39.38 -0.37 -2.60 16 12 C 0.20 2.54 6.65 -83.79 -0.56 1.98 16 13 N -0.65 -6.68 4.93 -59.81 -0.29 -6.97 16 14 C 0.16 1.46 4.08 -5.19 -0.02 1.43 16 15 C -0.11 -0.79 5.28 -104.29 -0.55 -1.34 16 16 C -0.07 -0.27 9.66 -39.63 -0.38 -0.65 16 17 C -0.12 -0.29 10.04 -39.48 -0.40 -0.69 16 18 C -0.08 -0.26 10.03 -39.63 -0.40 -0.66 16 19 C -0.12 -0.90 9.75 -39.25 -0.38 -1.28 16 20 C 0.29 3.12 9.76 -38.73 -0.38 2.75 16 21 O -0.67 -11.70 13.34 -57.73 -0.77 -12.47 16 22 O -0.74 -14.56 17.25 -57.73 -1.00 -15.56 16 23 C -0.17 -2.19 9.90 -39.39 -0.39 -2.58 16 24 C -0.08 -1.29 9.29 -39.61 -0.37 -1.66 16 25 H 0.08 1.47 6.17 -51.93 -0.32 1.15 16 26 H 0.10 2.25 7.95 -51.93 -0.41 1.84 16 27 H 0.13 1.90 8.06 -52.49 -0.42 1.48 16 28 H 0.12 1.39 6.73 -52.49 -0.35 1.04 16 29 H 0.40 3.72 8.48 -40.82 -0.35 3.38 16 30 H 0.12 1.46 5.59 -51.93 -0.29 1.17 16 31 H 0.09 0.53 7.82 -51.93 -0.41 0.13 16 32 H 0.16 0.19 8.04 -52.49 -0.42 -0.24 16 33 H 0.15 -0.07 8.06 -52.49 -0.42 -0.49 16 34 H 0.16 0.08 8.06 -52.49 -0.42 -0.35 16 35 H 0.17 1.38 7.77 -52.49 -0.41 0.97 16 36 H 0.32 5.64 8.90 45.56 0.41 6.05 16 37 H 0.32 5.78 8.90 45.56 0.41 6.19 16 38 H 0.12 1.32 8.06 -52.48 -0.42 0.90 16 39 H 0.13 1.86 6.01 -52.49 -0.32 1.55 16 LS Contribution 339.57 15.07 5.12 5.12 Total: -1.00 -46.30 339.57 -8.85 -55.15 By element: Atomic # 1 Polarization: 33.82 SS G_CDS: -5.00 Total: 28.82 kcal Atomic # 6 Polarization: 3.67 SS G_CDS: -6.19 Total: -2.52 kcal Atomic # 7 Polarization: -6.68 SS G_CDS: -0.29 Total: -6.97 kcal Atomic # 8 Polarization: -77.12 SS G_CDS: -2.48 Total: -79.60 kcal Total LS contribution 5.12 Total: 5.12 kcal Total: -46.30 -8.85 -55.15 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. REAL300018128531.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 140.294 kcal (2) G-P(sol) polarization free energy of solvation -46.299 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 93.995 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.848 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.147 kcal (6) G-S(sol) free energy of system = (1) + (5) 85.147 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.52 seconds