Wall clock time and date at job start Tue Jan 14 2020 11:29:52 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 1.21917 * 1 3 3 O 1.21926 * 120.00560 * 2 1 4 4 C 1.50705 * 119.99712 * 180.02562 * 2 1 3 5 5 C 1.53007 * 110.45498 * 59.29376 * 4 2 1 6 6 N 1.46491 * 109.47211 * 298.84733 * 5 4 2 7 7 C 1.34772 * 120.00031 * 180.02562 * 6 5 4 8 8 O 1.21588 * 119.99838 * 359.97438 * 7 6 5 9 9 N 1.34779 * 120.00298 * 180.02562 * 7 6 5 10 10 C 1.39188 * 119.99772 * 185.68012 * 9 7 6 11 11 C 1.35156 * 120.01232 * 25.08137 * 10 9 7 12 12 C 1.40131 * 122.28079 * 180.02562 * 11 10 9 13 13 C 1.34672 * 122.50225 * 359.97438 * 12 11 10 14 14 C 1.47641 * 120.35482 * 0.02562 * 13 12 11 15 15 C 1.48119 * 117.50345 * 359.97438 * 14 13 12 16 16 N 1.32247 * 116.67438 * 179.97438 * 15 14 13 17 Xx 1.67122 * 100.50049 * 359.97438 * 16 15 14 18 17 N 1.32732 * 125.96890 * 179.97438 * 14 13 12 19 18 C 1.54505 * 110.62708 * 181.98085 * 4 2 1 20 19 C 1.54480 * 104.06262 * 118.70247 * 19 4 2 21 20 O 1.44429 * 104.80150 * 336.02053 * 20 19 4 22 21 C 1.44417 * 105.27625 * 40.51122 * 21 20 19 23 22 H 1.09003 * 109.46495 * 178.84973 * 5 4 2 24 23 H 1.08995 * 109.46920 * 58.85216 * 5 4 2 25 24 H 0.96996 * 120.00256 * 0.02562 * 6 5 4 26 25 H 0.97001 * 119.99871 * 5.67241 * 9 7 6 27 26 H 1.07998 * 118.86402 * 0.02562 * 11 10 9 28 27 H 1.07995 * 118.74627 * 180.02562 * 12 11 10 29 28 H 1.08002 * 119.82307 * 180.02562 * 13 12 11 30 29 H 1.09006 * 110.51161 * 237.34575 * 19 4 2 31 30 H 1.08994 * 110.51525 * 0.05625 * 19 4 2 32 31 H 1.08997 * 110.37169 * 217.19221 * 20 19 4 33 32 H 1.09002 * 110.37448 * 94.84977 * 20 19 4 34 33 H 1.09002 * 110.37663 * 200.65541 * 22 21 20 35 34 H 1.09005 * 110.37193 * 78.32331 * 22 21 20 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 1.8289 1.0558 0.0000 4 6 1.9726 -1.3052 -0.0006 5 6 1.6060 -2.1337 -1.2336 6 7 0.1730 -2.4371 -1.2096 7 6 -0.3790 -3.1620 -2.2026 8 8 0.3122 -3.5637 -3.1186 9 7 -1.6975 -3.4407 -2.1809 10 6 -2.2459 -4.2866 -3.1406 11 6 -1.4687 -5.2062 -3.7545 12 6 -1.9708 -6.0810 -4.7274 13 6 -3.2598 -6.0667 -5.1172 14 6 -4.2094 -5.1069 -4.5199 15 6 -3.6871 -4.1786 -3.4907 16 7 -4.5516 -3.3256 -2.9671 17 7 -5.4976 -4.9956 -4.8198 18 6 3.4963 -1.0541 0.0495 19 6 3.9444 -1.7264 1.3662 20 8 2.7578 -1.7536 2.1891 21 6 1.6804 -2.0994 1.2918 22 1 2.1744 -3.0638 -1.2284 23 1 1.8427 -1.5682 -2.1348 24 1 -0.3785 -2.1163 -0.4790 25 1 -2.2642 -3.0518 -1.4963 26 1 -0.4245 -5.2692 -3.4860 27 1 -1.2987 -6.7942 -5.1811 28 1 -3.6007 -6.7611 -5.8709 29 1 3.9885 -1.5202 -0.8041 30 1 3.7066 0.0151 0.0758 31 1 4.7257 -1.1372 1.8463 32 1 4.2963 -2.7400 1.1741 33 1 0.7224 -1.7968 1.7147 34 1 1.6849 -3.1703 1.0883 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300013458644.mol2 35 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 11:29:52 Heat of formation + Delta-G solvation = 12.723631 kcal Electronic energy + Delta-G solvation = -24570.928512 eV Core-core repulsion = 20623.055882 eV Total energy + Delta-G solvation = -3947.872629 eV No. of doubly occupied orbitals = 55 Molecular weight (most abundant/longest-lived isotopes) = 289.112 amu Computer time = 4.56 seconds Orbital eigenvalues (eV) -40.79488 -39.50263 -38.50023 -36.68339 -35.36867 -34.62388 -34.18173 -32.55512 -32.11632 -31.24803 -29.00637 -28.35656 -25.87197 -25.07750 -22.73983 -21.79828 -21.27227 -21.21481 -20.05212 -18.39770 -17.76396 -17.08022 -16.13612 -15.81091 -15.70157 -15.38687 -15.30017 -14.76502 -14.62871 -14.12672 -13.96692 -13.85323 -13.50902 -13.25185 -13.12004 -12.97087 -12.53318 -12.42351 -12.10461 -11.95574 -11.51567 -11.05643 -11.01628 -10.90296 -10.43038 -10.33631 -10.15747 -9.90877 -9.30568 -8.79794 -8.15057 -7.92356 -7.79669 -7.72166 -7.23839 -1.84213 -0.39617 1.48830 1.76500 2.42527 3.00294 3.40839 3.60546 4.20204 4.22360 4.38238 4.42654 4.86276 4.96804 5.11655 5.26339 5.36181 5.38149 5.56598 5.65709 5.69448 5.73855 5.76807 5.93011 5.95278 6.01121 6.16221 6.17822 6.19123 6.29355 6.35015 6.55049 6.61428 6.70906 6.80024 6.87026 6.96225 7.31692 8.03020 8.53290 10.34600 10.70608 Molecular weight = 289.11amu Principal moments of inertia in cm(-1) A = 0.029244 B = 0.003997 C = 0.003751 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 957.247507 B = 7003.226773 C = 7462.231645 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.691 6.691 2 C 0.512 3.488 3 O -0.679 6.679 4 C -0.179 4.179 5 C 0.172 3.828 6 N -0.707 5.707 7 C 0.703 3.297 8 O -0.575 6.575 9 N -0.665 5.665 10 C 0.246 3.754 11 C -0.162 4.162 12 C -0.007 4.007 13 C -0.128 4.128 14 C 0.192 3.808 15 C 0.147 3.853 16 N -0.362 5.362 17 N -0.310 5.310 18 C -0.137 4.137 19 C 0.048 3.952 20 O -0.377 6.377 21 C 0.069 3.931 22 H 0.063 0.937 23 H 0.066 0.934 24 H 0.416 0.584 25 H 0.416 0.584 26 H 0.173 0.827 27 H 0.151 0.849 28 H 0.162 0.838 29 H 0.066 0.934 30 H 0.102 0.898 31 H 0.085 0.915 32 H 0.050 0.950 33 H 0.092 0.908 34 H 0.050 0.950 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.529 -17.378 -6.346 18.508 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 -0.607 6.607 2 C 0.346 3.654 3 O -0.593 6.593 4 C -0.183 4.183 5 C 0.048 3.952 6 N -0.363 5.363 7 C 0.403 3.597 8 O -0.453 6.453 9 N -0.309 5.309 10 C 0.139 3.861 11 C -0.190 4.190 12 C -0.031 4.031 13 C -0.154 4.154 14 C -0.038 4.038 15 C -0.088 4.088 16 N -0.119 5.119 17 N -0.066 5.066 18 C -0.175 4.175 19 C -0.029 4.029 20 O -0.295 6.295 21 C -0.008 4.008 22 H 0.081 0.919 23 H 0.085 0.915 24 H 0.255 0.745 25 H 0.253 0.747 26 H 0.190 0.810 27 H 0.168 0.832 28 H 0.179 0.821 29 H 0.084 0.916 30 H 0.120 0.880 31 H 0.103 0.897 32 H 0.068 0.932 33 H 0.110 0.890 34 H 0.068 0.932 Dipole moment (debyes) X Y Z Total from point charges -1.498 -16.053 -6.523 17.392 hybrid contribution 0.297 -0.186 0.261 0.437 sum -1.201 -16.239 -6.262 17.446 Atomic orbital electron populations 1.90566 1.17442 1.89683 1.63037 1.17731 0.85996 0.85431 0.76253 1.90618 1.73522 1.33585 1.61561 1.23571 0.98017 1.02553 0.94122 1.21066 0.78370 0.97673 0.98072 1.45333 1.11353 1.54315 1.25317 1.15820 0.80585 0.79921 0.83367 1.90845 1.60528 1.58149 1.35811 1.42604 1.09187 1.49083 1.30059 1.17569 0.85651 0.90886 0.91949 1.21070 1.02950 0.95002 0.99982 1.20892 0.94393 0.95116 0.92681 1.21628 0.90551 1.00761 1.02442 1.26384 0.95014 0.94669 0.87756 1.24979 0.93707 0.97789 0.92333 1.87876 1.15169 0.95868 1.12950 1.87955 1.09908 0.93079 1.15702 1.22871 0.93573 1.04335 0.96683 1.23367 0.89017 0.98907 0.91604 1.89063 1.17025 1.91178 1.32247 1.23284 0.91763 0.96556 0.89227 0.91888 0.91544 0.74480 0.74696 0.80993 0.83180 0.82078 0.91582 0.88005 0.89676 0.93210 0.89006 0.93156 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 96. 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 -21.48 15.60 -20.22 -0.32 -21.79 16 2 C 0.51 15.06 6.71 36.01 0.24 15.30 16 3 O -0.68 -22.56 16.19 -20.23 -0.33 -22.89 16 4 C -0.18 -3.94 0.71 -154.09 -0.11 -4.05 16 5 C 0.17 3.31 4.29 -4.04 -0.02 3.29 16 6 N -0.71 -13.00 4.88 -65.23 -0.32 -13.32 16 7 C 0.70 11.81 8.33 -86.92 -0.72 11.08 16 8 O -0.57 -10.25 13.50 5.29 0.07 -10.18 16 9 N -0.67 -9.51 5.36 -12.63 -0.07 -9.58 16 10 C 0.25 3.15 6.64 -81.29 -0.54 2.61 16 11 C -0.16 -1.69 8.58 -39.97 -0.34 -2.03 16 12 C -0.01 -0.05 9.83 -40.13 -0.39 -0.44 16 13 C -0.13 -0.94 10.27 -37.01 -0.38 -1.32 16 14 C 0.19 2.28 7.36 -79.59 -0.59 1.70 16 15 C 0.15 2.02 7.33 -79.31 -0.58 1.44 16 16 N -0.36 -5.95 18.95 35.14 0.67 -5.29 16 17 N -0.31 -4.35 19.05 34.97 0.67 -3.68 16 18 C -0.14 -2.67 6.32 -25.16 -0.16 -2.83 16 19 C 0.05 0.82 7.63 37.93 0.29 1.11 16 20 O -0.38 -7.76 11.65 -35.23 -0.41 -8.17 16 21 C 0.07 1.36 6.13 37.93 0.23 1.60 16 22 H 0.06 1.04 8.14 -51.93 -0.42 0.62 16 23 H 0.07 1.37 8.14 -51.93 -0.42 0.95 16 24 H 0.42 8.01 6.48 -40.82 -0.26 7.75 16 25 H 0.42 5.67 8.77 -40.82 -0.36 5.31 16 26 H 0.17 1.97 5.61 -52.49 -0.29 1.68 16 27 H 0.15 0.47 8.06 -52.49 -0.42 0.05 16 28 H 0.16 0.70 8.06 -52.49 -0.42 0.28 16 29 H 0.07 1.08 7.73 -51.93 -0.40 0.68 16 30 H 0.10 2.31 6.51 -51.93 -0.34 1.98 16 31 H 0.08 1.31 8.14 -51.93 -0.42 0.89 16 32 H 0.05 0.71 8.14 -51.93 -0.42 0.29 16 33 H 0.09 1.94 7.69 -51.93 -0.40 1.54 16 34 H 0.05 0.84 7.87 -51.93 -0.41 0.43 16 LS Contribution 294.66 15.07 4.44 4.44 Total: -1.00 -36.90 294.66 -3.67 -40.56 By element: Atomic # 1 Polarization: 27.43 SS G_CDS: -5.00 Total: 22.43 kcal Atomic # 6 Polarization: 30.53 SS G_CDS: -3.07 Total: 27.46 kcal Atomic # 7 Polarization: -32.81 SS G_CDS: 0.95 Total: -31.87 kcal Atomic # 8 Polarization: -62.05 SS G_CDS: -0.98 Total: -63.03 kcal Total LS contribution 4.44 Total: 4.44 kcal Total: -36.90 -3.67 -40.56 kcal The number of atoms in the molecule is 34 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. REAL300013458644.mol2 35 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 53.287 kcal (2) G-P(sol) polarization free energy of solvation -36.896 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 16.391 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.667 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -40.563 kcal (6) G-S(sol) free energy of system = (1) + (5) 12.724 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.56 seconds