Wall clock time and date at job start Tue Jan 14 2020 10:59:57 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 1.21921 * 1 3 3 O 1.21932 * 119.99730 * 2 1 4 4 C 1.50698 * 120.00444 * 179.97438 * 2 1 3 5 5 C 1.53299 * 109.50696 * 65.00220 * 4 2 1 6 6 N 1.47153 * 108.41293 * 172.26099 * 5 4 2 7 7 C 1.34775 * 120.98406 * 129.46321 * 6 5 4 8 8 O 1.21580 * 119.99726 * 354.65643 * 7 6 5 9 9 N 1.34779 * 120.00216 * 174.65154 * 7 6 5 10 10 C 1.39181 * 120.00001 * 185.55991 * 9 7 6 11 11 C 1.35164 * 120.01021 * 34.39438 * 10 9 7 12 12 C 1.40117 * 122.27894 * 179.84258 * 11 10 9 13 13 C 1.34675 * 122.50784 * 0.39124 * 12 11 10 14 14 C 1.47640 * 120.35251 * 359.83879 * 13 12 11 15 15 C 1.48115 * 117.49850 * 359.97438 * 14 13 12 16 16 N 1.32248 * 116.67683 * 179.97438 * 15 14 13 17 Xx 1.67116 * 100.49904 * 0.02562 * 16 15 14 18 17 N 1.32730 * 125.97444 * 179.97438 * 14 13 12 19 18 C 1.47172 * 118.02544 * 309.52760 * 6 5 4 20 19 C 1.53299 * 108.41282 * 50.47115 * 19 6 5 21 20 O 1.42961 * 109.55395 * 184.77227 * 4 2 1 22 21 H 1.08995 * 109.50898 * 304.90553 * 4 2 1 23 22 H 1.08999 * 109.68439 * 291.99846 * 5 4 2 24 23 H 1.08997 * 109.68485 * 52.52426 * 5 4 2 25 24 H 0.97005 * 119.99673 * 5.55978 * 9 7 6 26 25 H 1.07997 * 118.85953 * 0.02562 * 11 10 9 27 26 H 1.08000 * 118.74867 * 180.23294 * 12 11 10 28 27 H 1.07995 * 119.82594 * 179.85172 * 13 12 11 29 28 H 1.08989 * 109.64935 * 290.74900 * 19 6 5 30 29 H 1.08998 * 109.68113 * 170.21106 * 19 6 5 31 30 H 1.08996 * 109.50859 * 187.79326 * 20 19 6 32 31 H 1.09001 * 109.55161 * 67.66623 * 20 19 6 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 1.0560 0.0000 4 6 1.9728 -1.3050 0.0006 5 6 1.7000 -2.0543 -1.3087 6 7 2.5860 -3.2277 -1.3660 7 6 2.0964 -4.4544 -1.6345 8 8 0.8964 -4.6207 -1.7375 9 7 2.9369 -5.4966 -1.7888 10 6 2.4423 -6.7375 -2.1796 11 6 1.3963 -6.8103 -3.0325 12 6 0.8627 -8.0335 -3.4595 13 6 1.3485 -9.2192 -3.0450 14 6 2.4882 -9.2721 -2.1079 15 6 3.0611 -7.9836 -1.6546 16 7 4.0809 -8.0499 -0.8151 17 7 3.0532 -10.3734 -1.6289 18 6 4.0224 -3.0224 -1.1201 19 6 4.1820 -2.2259 0.1800 20 8 3.3746 -1.0480 0.1125 21 1 1.6457 -1.9138 0.8434 22 1 0.6596 -2.3782 -1.3365 23 1 1.9033 -1.3992 -2.1558 24 1 3.8865 -5.3818 -1.6276 25 1 0.9585 -5.8939 -3.3998 26 1 0.0283 -8.0252 -4.1452 27 1 0.9022 -10.1363 -3.4001 28 1 4.4600 -2.4649 -1.9481 29 1 4.5199 -3.9873 -1.0228 30 1 5.2271 -1.9441 0.3083 31 1 3.8636 -2.8377 1.0241 RHF calculation, no. of doubly occupied orbitals= 52 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 REAL300013458582.mol2 32 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 10:59:57 Heat of formation + Delta-G solvation = 32.091897 kcal Electronic energy + Delta-G solvation = -22744.820408 eV Core-core repulsion = 18953.325269 eV Total energy + Delta-G solvation = -3791.495139 eV No. of doubly occupied orbitals = 52 Molecular weight (most abundant/longest-lived isotopes) = 275.096 amu Computer time = 2.66 seconds Orbital eigenvalues (eV) -41.12644 -39.28417 -38.21790 -36.64207 -35.44807 -34.74119 -34.30971 -32.32688 -32.04086 -30.87926 -29.04254 -27.44796 -25.78969 -24.20491 -22.99259 -21.42457 -21.26964 -19.57055 -18.76339 -18.09088 -17.24531 -16.34975 -16.01505 -15.79157 -15.51365 -15.32624 -14.83364 -14.66626 -14.25928 -14.16405 -13.97314 -13.38384 -13.21794 -12.96255 -12.73941 -12.56781 -12.38972 -12.28597 -11.86450 -11.61777 -11.19515 -11.09433 -10.45924 -10.29896 -10.16101 -9.66574 -8.47208 -8.31930 -8.13705 -7.75258 -7.62396 -7.19295 -2.00257 -0.57778 1.30200 1.59818 2.13773 2.78538 3.15397 3.31903 3.57683 4.05036 4.21737 4.29580 4.65808 4.74297 4.86365 4.92231 5.13177 5.19440 5.23590 5.48369 5.52519 5.62881 5.69052 5.80829 5.82233 5.99250 6.00461 6.06104 6.10313 6.25984 6.44403 6.52898 6.63907 6.76656 7.53239 7.79444 8.21416 10.37001 10.81050 Molecular weight = 275.10amu Principal moments of inertia in cm(-1) A = 0.033256 B = 0.004723 C = 0.004295 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 841.750988 B = 5927.383150 C = 6517.050875 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.684 6.684 2 C 0.509 3.491 3 O -0.668 6.668 4 C 0.011 3.989 5 C 0.118 3.882 6 N -0.616 5.616 7 C 0.706 3.294 8 O -0.557 6.557 9 N -0.670 5.670 10 C 0.233 3.767 11 C -0.130 4.130 12 C -0.015 4.015 13 C -0.114 4.114 14 C 0.188 3.812 15 C 0.150 3.850 16 N -0.369 5.369 17 N -0.304 5.304 18 C 0.072 3.928 19 C 0.040 3.960 20 O -0.344 6.344 21 H 0.057 0.943 22 H 0.109 0.891 23 H 0.078 0.922 24 H 0.411 0.589 25 H 0.161 0.839 26 H 0.154 0.846 27 H 0.165 0.835 28 H 0.085 0.915 29 H 0.076 0.924 30 H 0.102 0.898 31 H 0.047 0.953 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.687 -19.289 -10.116 22.279 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 -0.600 6.600 2 C 0.341 3.659 3 O -0.581 6.581 4 C -0.051 4.051 5 C -0.004 4.004 6 N -0.353 5.353 7 C 0.409 3.591 8 O -0.433 6.433 9 N -0.319 5.319 10 C 0.128 3.872 11 C -0.158 4.158 12 C -0.039 4.039 13 C -0.139 4.139 14 C -0.042 4.042 15 C -0.085 4.085 16 N -0.126 5.126 17 N -0.060 5.060 18 C -0.051 4.051 19 C -0.039 4.039 20 O -0.262 6.262 21 H 0.075 0.925 22 H 0.128 0.872 23 H 0.096 0.904 24 H 0.250 0.750 25 H 0.179 0.821 26 H 0.172 0.828 27 H 0.182 0.818 28 H 0.103 0.897 29 H 0.094 0.906 30 H 0.120 0.880 31 H 0.066 0.934 Dipole moment (debyes) X Y Z Total from point charges 5.578 -20.053 -8.587 22.515 hybrid contribution 0.237 -0.378 -0.160 0.474 sum 5.814 -20.430 -8.747 22.972 Atomic orbital electron populations 1.90718 1.16703 1.89429 1.63139 1.17734 0.85792 0.85157 0.77220 1.90669 1.73808 1.33148 1.60515 1.24289 0.81918 1.03826 0.95031 1.22214 0.95335 0.83563 0.99253 1.47597 1.09047 1.06188 1.72485 1.15710 0.84868 0.80152 0.78404 1.90970 1.12423 1.82651 1.57222 1.42746 1.11706 1.06528 1.70931 1.17465 0.97116 0.79552 0.93077 1.20804 0.97488 1.00245 0.97229 1.20904 0.96967 0.90755 0.95279 1.21728 0.90778 1.00297 1.01141 1.26379 0.91214 0.91896 0.94675 1.25039 0.95484 0.88888 0.99093 1.87840 1.04118 1.20317 1.00325 1.87970 1.19105 0.98903 1.00057 1.22489 0.81185 1.00684 1.00750 1.22903 0.97343 0.89121 0.94536 1.88248 1.17204 1.26871 1.93867 0.92514 0.87246 0.90404 0.74965 0.82133 0.82838 0.81793 0.89668 0.90586 0.88000 0.93438 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 80. 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 -0.68 -23.87 17.96 -20.23 -0.36 -24.24 16 2 C 0.51 16.50 7.41 36.00 0.27 16.76 16 3 O -0.67 -23.84 17.41 -26.61 -0.46 -24.30 16 4 C 0.01 0.27 3.27 -27.73 -0.09 0.17 16 5 C 0.12 2.49 5.90 -3.53 -0.02 2.47 16 6 N -0.62 -10.15 3.02 -177.99 -0.54 -10.69 16 7 C 0.71 10.96 8.00 -86.92 -0.69 10.27 16 8 O -0.56 -10.08 13.55 5.29 0.07 -10.01 16 9 N -0.67 -8.05 5.25 -12.63 -0.07 -8.11 16 10 C 0.23 2.58 6.47 -81.29 -0.53 2.06 16 11 C -0.13 -1.19 8.50 -39.97 -0.34 -1.53 16 12 C -0.02 -0.09 9.83 -40.14 -0.39 -0.48 16 13 C -0.11 -0.70 10.27 -37.01 -0.38 -1.08 16 14 C 0.19 1.97 7.36 -79.59 -0.59 1.38 16 15 C 0.15 1.79 7.34 -79.31 -0.58 1.21 16 16 N -0.37 -5.26 19.00 35.14 0.67 -4.59 16 17 N -0.30 -3.83 19.04 34.97 0.67 -3.17 16 18 C 0.07 0.95 6.57 -3.52 -0.02 0.93 16 19 C 0.04 0.63 6.99 37.31 0.26 0.89 16 20 O -0.34 -7.96 9.93 -54.98 -0.55 -8.50 16 21 H 0.06 1.40 8.14 -51.93 -0.42 0.98 16 22 H 0.11 2.45 7.06 -51.93 -0.37 2.08 16 23 H 0.08 1.64 8.14 -51.93 -0.42 1.22 16 24 H 0.41 4.19 6.38 -40.82 -0.26 3.93 16 25 H 0.16 1.64 6.31 -52.49 -0.33 1.31 16 26 H 0.15 0.34 8.06 -52.49 -0.42 -0.09 16 27 H 0.16 0.52 8.06 -52.49 -0.42 0.09 16 28 H 0.09 1.03 8.14 -51.94 -0.42 0.61 16 29 H 0.08 0.73 5.78 -51.93 -0.30 0.43 16 30 H 0.10 1.29 8.14 -51.93 -0.42 0.87 16 31 H 0.05 0.73 8.14 -51.93 -0.42 0.31 16 LS Contribution 275.41 15.07 4.15 4.15 Total: -1.00 -40.93 275.41 -3.75 -44.67 By element: Atomic # 1 Polarization: 15.95 SS G_CDS: -4.22 Total: 11.73 kcal Atomic # 6 Polarization: 36.16 SS G_CDS: -3.11 Total: 33.05 kcal Atomic # 7 Polarization: -27.29 SS G_CDS: 0.73 Total: -26.56 kcal Atomic # 8 Polarization: -65.75 SS G_CDS: -1.30 Total: -67.05 kcal Total LS contribution 4.15 Total: 4.15 kcal Total: -40.93 -3.75 -44.67 kcal The number of atoms in the molecule is 31 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. REAL300013458582.mol2 32 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 76.767 kcal (2) G-P(sol) polarization free energy of solvation -40.926 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 35.841 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.749 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.675 kcal (6) G-S(sol) free energy of system = (1) + (5) 32.092 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.66 seconds