Wall clock time and date at job start Mon Jan 13 2020 22:13:25 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 1.22449 * 1 3 3 O 1.22452 * 119.99640 * 2 1 4 4 C 1.46525 * 120.00309 * 180.02562 * 2 1 3 5 5 C 1.37967 * 125.79739 * 0.02562 * 4 2 1 6 6 C 1.39710 * 106.87090 * 179.97438 * 5 4 2 7 7 C 1.38140 * 106.87011 * 0.02562 * 6 5 4 8 8 C 1.46430 * 125.79381 * 179.97438 * 7 6 5 9 9 C 1.35165 * 119.99718 * 179.72261 * 8 7 6 10 10 C 1.46500 * 120.00071 * 180.02562 * 9 8 7 11 11 O 1.21692 * 119.99867 * 355.01637 * 10 9 8 12 12 N 1.34782 * 120.00051 * 175.01786 * 10 9 8 13 13 C 1.46921 * 120.62792 * 4.95449 * 12 10 9 14 14 C 1.53623 * 108.54327 * 126.36690 * 13 12 10 15 15 C 1.53048 * 109.23915 * 54.85617 * 14 13 12 16 16 C 1.53035 * 109.53625 * 298.50960 * 15 14 13 17 17 C 1.52996 * 109.49733 * 181.32094 * 16 15 14 18 Xx 1.57005 * 109.47364 * 175.16365 * 17 16 15 19 18 O 1.41999 * 119.99956 * 359.97438 * 18 17 16 20 19 O 1.42001 * 120.00051 * 179.97438 * 18 17 16 21 20 C 1.46923 * 120.63123 * 185.23387 * 12 10 9 22 21 O 1.34501 * 108.40240 * 0.22701 * 7 6 5 23 22 H 1.07998 * 126.56532 * 0.03332 * 5 4 2 24 23 H 1.07993 * 126.56508 * 179.97438 * 6 5 4 25 24 H 1.08002 * 120.00624 * 359.97438 * 8 7 6 26 25 H 1.07997 * 119.99871 * 0.02562 * 9 8 7 27 26 H 1.08998 * 109.58793 * 246.20182 * 13 12 10 28 27 H 1.08996 * 109.58963 * 6.62546 * 13 12 10 29 28 H 1.08994 * 109.63521 * 294.86300 * 14 13 12 30 29 H 1.08997 * 109.43144 * 174.71996 * 14 13 12 31 30 H 1.09006 * 109.45800 * 178.49246 * 15 14 13 32 31 H 1.09002 * 109.44972 * 58.52696 * 15 14 13 33 32 H 1.09002 * 109.52938 * 301.39729 * 16 15 14 34 33 H 1.09002 * 109.46827 * 295.15995 * 17 16 15 35 34 H 1.09001 * 109.47604 * 55.16137 * 17 16 15 36 35 H 0.96694 * 113.99891 * 179.97438 * 19 18 17 37 36 H 0.96697 * 113.99840 * 179.97438 * 20 18 17 38 37 H 1.09005 * 109.58629 * 353.36888 * 21 12 10 39 38 H 1.08997 * 109.58977 * 113.79590 * 21 12 10 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 1.2245 0.0000 0.0000 3 8 1.8367 1.0605 0.0000 4 6 1.9572 -1.2689 -0.0006 5 6 1.3916 -2.5273 -0.0016 6 6 2.4449 -3.4452 -0.0024 7 6 3.6156 -2.7120 -0.0012 8 6 4.9719 -3.2640 -0.0010 9 6 6.0391 -2.4345 -0.0054 10 6 7.3961 -2.9867 -0.0058 11 8 7.5640 -4.1882 0.0895 12 7 8.4584 -2.1640 -0.1116 13 6 8.2782 -0.7059 -0.1183 14 6 9.1744 -0.0978 0.9712 15 6 10.6184 -0.5534 0.7487 16 6 10.6965 -2.0779 0.8567 17 6 12.1459 -2.5297 0.6669 18 8 11.0833 -4.8236 1.2326 19 8 13.4990 -4.7360 0.7786 20 6 9.8181 -2.7083 -0.2284 21 8 3.2981 -1.4050 0.0053 22 1 0.3367 -2.7586 -0.0027 23 1 2.3601 -4.5218 -0.0030 24 1 5.1196 -4.3339 -0.0014 25 1 5.8915 -1.3647 -0.0088 26 1 8.5610 -0.3073 -1.0926 27 1 7.2353 -0.4656 0.0883 28 1 8.8351 -0.4302 1.9522 29 1 9.1236 0.9897 0.9173 30 1 11.2620 -0.1024 1.5042 31 1 10.9486 -0.2421 -0.2424 32 1 10.3433 -2.3922 1.8389 33 1 12.4704 -2.2932 -0.3465 34 1 12.7845 -2.0125 1.3830 35 1 11.2438 -5.7691 1.3564 36 1 13.4611 -5.6885 0.9405 37 1 9.7915 -3.7898 -0.0944 38 1 10.2240 -2.4698 -1.2115 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 REAL300009850760.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 22:13:25 Heat of formation + Delta-G solvation = -50.024582 kcal Electronic energy + Delta-G solvation = -25137.607361 eV Core-core repulsion = 20988.723655 eV Total energy + Delta-G solvation = -4148.883706 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 = 1.12 seconds Orbital eigenvalues (eV) -41.65596 -40.49874 -38.13464 -37.04920 -34.45262 -33.57720 -32.86295 -32.35820 -32.00307 -31.75331 -31.23294 -28.71092 -27.14263 -26.13840 -23.67845 -22.77680 -21.50098 -20.95857 -20.28385 -18.93811 -18.57358 -17.64278 -16.50686 -15.90593 -15.71762 -15.48149 -15.28534 -15.01792 -14.55148 -14.40905 -14.30837 -13.99170 -13.91423 -13.72769 -13.50234 -13.30033 -12.98158 -12.80361 -12.52119 -12.32631 -12.16332 -11.92694 -11.82094 -11.72915 -11.41629 -11.35125 -10.24433 -9.96786 -9.88537 -9.84253 -9.23315 -8.95199 -8.82791 -8.08277 -7.92356 -7.88837 -7.39131 -5.21216 -1.67361 0.80750 2.44571 2.63727 3.04290 3.27522 3.46374 3.52157 3.58391 3.64975 3.88659 4.11128 4.27273 4.40865 4.54429 4.68520 4.79072 4.87301 5.07697 5.10281 5.21828 5.36680 5.37274 5.44755 5.50246 5.63376 5.64389 5.71174 5.77003 6.06324 6.14598 6.28553 6.47642 6.52532 6.73801 7.11455 7.19084 7.60736 7.73536 7.79327 8.11285 9.97337 10.46030 Molecular weight = 295.13amu Principal moments of inertia in cm(-1) A = 0.025477 B = 0.003215 C = 0.002896 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1098.755685 B = 8707.332741 C = 9666.374606 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.654 6.654 2 C 0.556 3.444 3 O -0.664 6.664 4 C -0.012 4.012 5 C -0.204 4.204 6 C -0.162 4.162 7 C -0.059 4.059 8 C 0.041 3.959 9 C -0.240 4.240 10 C 0.558 3.442 11 O -0.536 6.536 12 N -0.614 5.614 13 C 0.096 3.904 14 C -0.130 4.130 15 C -0.101 4.101 16 C -0.162 4.162 17 C 0.379 3.621 18 O -0.680 6.680 19 O -0.747 6.747 20 C 0.110 3.890 21 O -0.142 6.142 22 H 0.154 0.846 23 H 0.150 0.850 24 H 0.153 0.847 25 H 0.136 0.864 26 H 0.075 0.925 27 H 0.101 0.899 28 H 0.078 0.922 29 H 0.094 0.906 30 H 0.084 0.916 31 H 0.083 0.917 32 H 0.125 0.875 33 H 0.139 0.861 34 H 0.139 0.861 35 H 0.331 0.669 36 H 0.326 0.674 37 H 0.131 0.869 38 H 0.068 0.932 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 23.104 -2.032 0.142 23.194 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 -0.569 6.569 2 C 0.388 3.612 3 O -0.578 6.578 4 C -0.067 4.067 5 C -0.223 4.223 6 C -0.181 4.181 7 C -0.110 4.110 8 C 0.022 3.978 9 C -0.260 4.260 10 C 0.351 3.649 11 O -0.415 6.415 12 N -0.347 5.347 13 C -0.027 4.027 14 C -0.168 4.168 15 C -0.138 4.138 16 C -0.181 4.181 17 C 0.335 3.665 18 O -0.511 6.511 19 O -0.577 6.577 20 C -0.013 4.013 21 O -0.037 6.037 22 H 0.171 0.829 23 H 0.167 0.833 24 H 0.171 0.829 25 H 0.154 0.846 26 H 0.093 0.907 27 H 0.120 0.880 28 H 0.097 0.903 29 H 0.112 0.888 30 H 0.102 0.898 31 H 0.101 0.899 32 H 0.143 0.857 33 H 0.157 0.843 34 H 0.157 0.843 35 H 0.166 0.834 36 H 0.160 0.840 37 H 0.149 0.851 38 H 0.086 0.914 Dipole moment (debyes) X Y Z Total from point charges 23.098 -0.544 -0.040 23.104 hybrid contribution 0.212 -2.150 0.308 2.183 sum 23.310 -2.695 0.268 23.467 Atomic orbital electron populations 1.90876 1.15138 1.88528 1.62334 1.15761 0.85335 0.82480 0.77582 1.90832 1.73673 1.32459 1.60863 1.27204 0.78410 1.01799 0.99311 1.22175 1.00401 0.91326 1.08420 1.22126 0.91309 1.00005 1.04653 1.21024 0.94235 0.82308 1.13408 1.21501 0.86829 0.99642 0.89868 1.22913 0.91294 1.01123 1.10704 1.18327 0.85036 0.85947 0.75621 1.90827 1.86284 1.14813 1.49552 1.47862 1.06094 1.06553 1.74229 1.22048 1.02219 0.79406 0.99012 1.22000 0.92650 1.01640 1.00543 1.21668 0.99985 0.88229 1.03941 1.22839 0.93487 0.95665 1.06108 1.31719 0.98066 0.32330 1.04377 1.93378 1.35797 1.25189 1.96688 1.93407 1.44051 1.24159 1.96116 1.21823 0.80877 1.03251 0.95344 1.84209 1.25621 1.25111 1.68715 0.82870 0.83250 0.82944 0.84647 0.90711 0.88040 0.90309 0.88754 0.89776 0.89886 0.85692 0.84332 0.84271 0.83375 0.84038 0.85088 0.91357 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -0.65 -22.46 17.77 -20.67 -0.37 -22.83 16 2 C 0.56 18.10 8.03 34.07 0.27 18.38 16 3 O -0.66 -23.19 18.01 -23.81 -0.43 -23.62 16 4 C -0.01 -0.32 7.17 -36.34 -0.26 -0.59 16 5 C -0.20 -4.64 10.64 -39.13 -0.42 -5.05 16 6 C -0.16 -3.06 10.88 -39.07 -0.42 -3.49 16 7 C -0.06 -1.17 7.02 -36.32 -0.25 -1.42 16 8 C 0.04 0.67 9.64 -37.38 -0.36 0.30 16 9 C -0.24 -3.60 8.99 -37.35 -0.34 -3.94 16 10 C 0.56 8.18 7.62 -12.93 -0.10 8.09 16 11 O -0.54 -9.71 15.67 5.20 0.08 -9.63 16 12 N -0.61 -6.47 2.97 -174.12 -0.52 -6.99 16 13 C 0.10 0.71 6.34 -3.49 -0.02 0.69 16 14 C -0.13 -0.58 6.10 -26.38 -0.16 -0.74 16 15 C -0.10 -0.18 5.16 -26.69 -0.14 -0.31 16 16 C -0.16 -0.79 2.05 -90.51 -0.19 -0.97 16 17 C 0.38 1.30 9.01 37.16 0.33 1.63 16 18 O -0.68 -10.41 14.58 -57.73 -0.84 -11.25 16 19 O -0.75 -11.76 17.78 -57.73 -1.03 -12.78 16 20 C 0.11 0.97 5.54 -3.71 -0.02 0.95 16 21 O -0.14 -3.43 10.28 -1.82 -0.02 -3.45 16 22 H 0.15 3.29 8.06 -52.49 -0.42 2.86 16 23 H 0.15 2.21 8.06 -52.49 -0.42 1.78 16 24 H 0.15 2.23 7.54 -52.49 -0.40 1.83 16 25 H 0.14 1.97 5.62 -52.49 -0.30 1.68 16 26 H 0.07 0.43 8.14 -51.93 -0.42 0.01 16 27 H 0.10 0.90 5.37 -51.93 -0.28 0.62 16 28 H 0.08 0.46 8.14 -51.93 -0.42 0.03 16 29 H 0.09 0.28 8.14 -51.93 -0.42 -0.14 16 30 H 0.08 -0.04 8.14 -51.93 -0.42 -0.46 16 31 H 0.08 0.00 8.14 -51.93 -0.42 -0.42 16 32 H 0.13 0.92 8.03 -51.93 -0.42 0.50 16 33 H 0.14 -0.03 8.14 -51.93 -0.42 -0.46 16 34 H 0.14 -0.09 8.14 -51.93 -0.42 -0.51 16 35 H 0.33 4.75 8.90 45.56 0.41 5.15 16 36 H 0.33 4.65 8.90 45.56 0.41 5.05 16 37 H 0.13 1.76 4.79 -51.93 -0.25 1.51 16 38 H 0.07 0.44 8.14 -51.93 -0.42 0.02 16 LS Contribution 331.66 15.07 5.00 5.00 Total: -1.00 -47.73 331.66 -5.24 -52.97 By element: Atomic # 1 Polarization: 24.11 SS G_CDS: -5.05 Total: 19.06 kcal Atomic # 6 Polarization: 15.59 SS G_CDS: -2.07 Total: 13.52 kcal Atomic # 7 Polarization: -6.47 SS G_CDS: -0.52 Total: -6.99 kcal Atomic # 8 Polarization: -80.96 SS G_CDS: -2.60 Total: -83.57 kcal Total LS contribution 5.00 Total: 5.00 kcal Total: -47.73 -5.24 -52.97 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. REAL300009850760.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 2.948 kcal (2) G-P(sol) polarization free energy of solvation -47.731 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -44.783 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.242 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.973 kcal (6) G-S(sol) free energy of system = (1) + (5) -50.025 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.12 seconds